3-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]propanoic acid

• ChemBase ID: 295112
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1ccc(cc1)CN1[C@H](CCC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-13-8-6-12(7-9-14(17)18)15(13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)/t12-/m1/s1
• InChIKey: QIDFEXAVLDVARN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]propanoic acid
• Synonyms: (R)-3-(1-Benzyl-5-oxo-2-pyrrolidinyl)propionic acid

Database IDs

• PubChem SID: 180680643
• PubChem CID: 57367977

CALCULATED PROPERTIES

• Acid pKa: 4.4690013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36367655
• LogD (pH = 7.4): -1.4019132
• Log P: 1.4319642
• Molar Refractivity: 66.9764 cm^3
• Polarizability: 26.059708 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%