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Molecule
1-Pyrrolidinecarboxylic Acid, 3-Hydroxy-, 1,1-Dimethylethyl Ester, (3S)-
CAS: 101469-92-5 · C9H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101469-92-5
- Molecular Formula
- C9H17NO3
- Molecular Mass
- 187.24 g/mol
Identifiers
CAS Registry Number
101469-92-5
SMILES
CC(C)(C)OC(=O)N1CC[C@H](O)C1
InChI Key
APCBTRDHCDOPNY-ZETCQYMHSA-N
InChI
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
Names and Synonyms
- 1-Pyrrolidinecarboxylic Acid, 3-Hydroxy-, 1,1-Dimethylethyl Ester, (3S)- Systematic Name
- 1-Pyrrolidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester, (3S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester, (S)- Synonym
- (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- (S)-(+)-N-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine Synonym
- tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate Synonym
- (3S)-N-tert-Butoxycarbonylpyrrolidin-3-ol Synonym
- (3S)-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- (3S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl (S)-3-hydroxypyrrolidine-1-carboxylate Synonym
- (S)-1-tert-Butoxycarbonyl-3-hydroxypyrrolidine Synonym
- (3S)-1-Boc-3-hydroxypyrrolidine Synonym
- (3S)-1-tert-Butoxycarbonyl-3-pyrrolidinol Synonym
- 1,1-Dimethylethyl (3S)-3-hydroxy-1-pyrrolidinecarboxylate Synonym
- (S)-N-(t-Butyloxycarbonyl)-3-hydroxypyrrolidine Synonym
- (S)-(+)-N-(tert-Butoxycarbonyl)-3-pyrrolidinol Synonym
- N-Boc-(S)-3-hydroxypyrrolidine Synonym
- (S)-tert-Butyl 3-hydroxypyrrolidine-1-carboxylate Synonym
- N-tert-Butoxycarbonyl-(S)-3-pyrrolidinol Synonym
- N-[(tert-Butoxy)carbonyl]-(S)-3-hydroxypyrrolidine Synonym
- 1,1-Dimethylethyl (3S)-3-hydroxy-1-pyrrolidinecarboxylate Synonym
- (S)-(+)-N-Boc-3-hydroxypyrrolidine Synonym
- (S)-N-Boc-3-hydroxypyrrolidine Synonym
- (+)-N-Boc-3-hydroxypyrrolidine Synonym
- (S)-N-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine Synonym
- tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate Synonym
- 1,1-Dimethylethyl (3S)-3-hydroxypyrrolidine-1-carboxylate Synonym
- (S)-1-N-Boc-3-pyrrolidinol Synonym
- (S)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol Synonym
- (S)-3-Hydroxy-1-(tert-butoxycarbonyl)pyrrolidine Synonym
- (S)-N-Boc-3-pyrrolidinol Synonym
- (S)-3-Hydroxy-1-Boc-pyrrolidine Synonym
- (S)-(+)-1-Boc-3-hydroxypyrrolidine Synonym
- tert-Butyl (1S)-3-hydroxypyrrolidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.24 g/mol | CAS Common Chemistry |
| 187.23899999999998 g/mol | RDKit | |
| 187.239 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=APCBTRDHCDOPNY-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 1-Pyrrolidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester, (3S)- | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 0.9881 | RDKit |
| Molar Refractivity | 48.430800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 187.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 187.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO3.
