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Molecule
1,1-Dimethylethyl (2S)-2-(Aminocarbonyl)-1-Pyrrolidinecarboxylate
CAS: 35150-07-3 · C10H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35150-07-3
- Molecular Formula
- C10H18N2O3
- Molecular Mass
- 214.27 g/mol
Identifiers
CAS Registry Number
35150-07-3
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=N)O
InChI Key
PITJAAIPVBVRAO-ZETCQYMHSA-N
InChI
InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S)-2-(Aminocarbonyl)-1-Pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 2-(aminocarbonyl)-, 1,1-dimethylethyl ester, (2S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 2-(aminocarbonyl)-, 1,1-dimethylethyl ester, (S)- Synonym
- 1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate Synonym
- N-(tert-Butoxycarbonyl)proline amide Synonym
- N-tert-Butoxycarbonyl-L-proline amide Synonym
- tert-Butyl (S)-2-carbamoylpyrrolidine-1-carboxylate Synonym
- (S)-tert-Butyl 2-carbamoylpyrrolidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.27 g/mol | CAS Common Chemistry |
| 214.265 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PITJAAIPVBVRAO-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.62 Ų | RDKit |
| LogP | 1.92117 | RDKit |
| 1.9212 | RDKit | |
| Molar Refractivity | 56.317500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 214.131742436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 214.27 g/mol. Edit any field — others recompute live.
