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1-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 32159-21-0 | C13H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32159-21-0
Molecular Formula:
C13H13NO5
Molecular Mass:
263.25 g/mol
Names and Synonyms:
1-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(phenylmethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-benzyl ester, L-
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(phenylmethyl) ester, (S)-
1-(Phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate
N-Carbobenzoxypyroglutamic acid
(Benzyloxycarbonyl)-L-pyroglutamic acid
N-Benzyloxycarbonyl-L-pyroglutamic acid
Carbobenzoxy-L-pyroglutamic acid
L-(Phenylmethoxycarbonyl)pyroglutamic acid
N-Benzyloxycarbonylpyroglutamic acid
(2S)-5-Oxopyrrolidine-1,2-dicarboxylic acid 1-benzyl ester
(S)-1-(Benzyloxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid
(2S)-1-[(Benzyloxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H13NO5/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/t10-/m0/s1
Key Properties
Melting Point
135-136 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.07937251600003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2C(=O)CCC2C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO5/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHSFUGXCSGOKJX-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 1-(Phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.91000000000001 Ų | RDKit |
| LogP | 1.3987999999999998 | RDKit |
| Molar Refractivity | 64.13080000000002 | RDKit |
