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Molecule
1,1-Dimethylethyl (2S)-2-Formyl-1-Pyrrolidinecarboxylate
CAS: 69610-41-9 · C10H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69610-41-9
- Molecular Formula
- C10H17NO3
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
69610-41-9
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C=O
InChI Key
YDBPZCVWPFMBDH-QMMMGPOBSA-N
InChI
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S)-2-Formyl-1-Pyrrolidinecarboxylate Systematic Name
- tert-Butyl (2S)-2-formyl-1-pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (2S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (S)- Synonym
- 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate Synonym
- N-tert-Butoxycarbonyl-(S)-prolinal Synonym
- tert-Butoxycarbonyl-L-prolinal Synonym
- N-(tert-Butoxycarbonyl)prolinal Synonym
- N-(tert-Butoxycarbonyl)-L-prolinal Synonym
- N-(tert-Butyloxycarbonyl)-(S)-prolinal Synonym
- (S)-1-tert-Butoxycarbonylpyrrolidine-2-carboxaldehyde Synonym
- Boc-prolinal Synonym
- N-Boc-L-prolinal Synonym
- tert-Butyl (2S)-2-formylpyrrolidine-1-carboxylate Synonym
- (S)-2-Formylpyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- (S)-1-Boc-2-formylpyrrolidine Synonym
- Boc-L-prolinal Synonym
- tert-Butyl (S)-2-formylpyrrolidine-1-carboxylate Synonym
- (S)-tert-Butyl 2-formylpyrrolidine-1-carboxylate Synonym
- 1-Pyrrolidinecarboxylic acid 2-formyl-, 1,1-dimethylethyl ester (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999997 g/mol | RDKit | |
| Canonical SMILES | O=CC1N(C(=O)OC(C)(C)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YDBPZCVWPFMBDH-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 1.5848 | RDKit |
| Molar Refractivity | 52.02600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 199.120843404 g/mol | RDKit |
| Boiling Point | 165 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO3.
