Back to Search
Molecule
2-(1,1-Dimethylethyl) 1-(Phenylmethyl) (2S)-1,2-Pyrrolidinedicarboxylate
CAS: 16881-39-3 · C17H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16881-39-3
- Molecular Formula
- C17H23NO4
- Molecular Mass
- 305.37 g/mol
Identifiers
CAS Registry Number
16881-39-3
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI Key
OULMZZGGALAOLR-AWEZNQCLSA-N
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
Names and Synonyms
- 2-(1,1-Dimethylethyl) 1-(Phenylmethyl) (2S)-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-benzyl tert-butyl ester, L- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (S)- Synonym
- 2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate Synonym
- (Benzyloxycarbonyl)-L-proline tert-butyl ester Synonym
- Carbobenzoxy-L-proline tert-butyl ester Synonym
- N-Benzyloxycarbonyl-L-proline tert-butyl ester Synonym
- Cbz-Pro-OBu-t Synonym
- 1-O-Benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.37 g/mol | CAS Common Chemistry |
| 305.3739999999999 g/mol | RDKit | |
| 305.374 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OULMZZGGALAOLR-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | 2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 3.1293000000000015 | RDKit |
| 3.1293 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 82.20000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 305.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 305.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H23NO4.
