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Molecule
1-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 32159-21-0 · C13H13NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32159-21-0
- Molecular Formula
- C13H13NO5
- Molecular Mass
- 263.25 g/mol
Identifiers
CAS Registry Number
32159-21-0
SMILES
O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChI Key
VHSFUGXCSGOKJX-JTQLQIEISA-N
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
Names and Synonyms
- 1-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(phenylmethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-benzyl ester, L- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(phenylmethyl) ester, (S)- Synonym
- 1-(Phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate Synonym
- N-Carbobenzoxypyroglutamic acid Synonym
- (Benzyloxycarbonyl)-L-pyroglutamic acid Synonym
- N-Benzyloxycarbonyl-L-pyroglutamic acid Synonym
- Carbobenzoxy-L-pyroglutamic acid Synonym
- L-(Phenylmethoxycarbonyl)pyroglutamic acid Synonym
- N-Benzyloxycarbonylpyroglutamic acid Synonym
- (2S)-5-Oxopyrrolidine-1,2-dicarboxylic acid 1-benzyl ester Synonym
- (S)-1-(Benzyloxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid Synonym
- (2S)-1-[(Benzyloxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.249 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 |
| 83.91 Ų | RDKit | |
| 83.68 Ų | chempirical lib | |
| LogP | 1.3987999999999998 | RDKit |
| 1.3988 | RDKit | |
| Molar Refractivity | 64.13080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 263.07937251600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 263.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO5.
