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Molecule
3-Hydroxypyrrolidine-1-Carboxylic Acid Tert-Butyl Ester
CAS: 103057-44-9 · C9H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103057-44-9
- Molecular Formula
- C9H17NO3
- Molecular Mass
- 187.24 g/mol
Identifiers
CAS Registry Number
103057-44-9
SMILES
CC(C)(C)OC(=O)N1CCC(O)C1
InChI Key
APCBTRDHCDOPNY-UHFFFAOYSA-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
Names and Synonyms
- 3-Hydroxypyrrolidine-1-Carboxylic Acid Tert-Butyl Ester Synonym
- 1-Pyrrolidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester Synonym
- 1-tert-Butoxycarbonyl-3-hydroxypyrrolidine Synonym
- N-tert-Butyloxycarbonyl-3-pyrrolidinol Synonym
- 1-(tert-Butoxycarbonyl)-3-pyrrolidinol Synonym
- N-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine Synonym
- (RS)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- 1,1-Dimethylethyl 3-hydroxypyrrolidine-1-carboxylate Synonym
- tert-Butyl 3-hydroxy-1-pyrrolidinecarboxylate Synonym
- 1-(tert-Butyloxycarbonyl)-3-hydroxypyrrolidine Synonym
- 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- 1-Boc-3-hydroxypyrrolidine Synonym
- 3-Hydroxy-pyrrolidin-1-carboxylic acid tert-butyl ester Synonym
- 1-Boc-3-pyrrolidinol 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 | CAS Common Chemistry |
| InChI Key | InChIKey=APCBTRDHCDOPNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester | 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
