(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 16217
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: [C@H]1([C@@H](CN(C1)Cc1ccccc1)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H17NO4/c1-19-14(18)12-9-15(8-11(12)13(16)17)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: YCRKEXYTCFTDDC-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (cis-racemic)-1-Benzylpyrrolidine-3,4-dicarboxylic acid monomethyl ester

Database IDs

• CAS Number: 474317-64-1
• MDL Number: MFCD09965876
• PubChem SID: 160979524
• PubChem CID: 26188810

CALCULATED PROPERTIES

• Acid pKa: 3.3753176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5082808
• LogD (pH = 7.4): -1.5119543
• Log P: -1.5066158
• Molar Refractivity: 69.0826 cm^3
• Polarizability: 27.157335 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false