(2S)-1-benzylpyrrolidine-2-carboxylic acid

• ChemBase ID: 76659
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(Cc2ccccc2)CCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)/t11-/m0/s1
• InChIKey: XNROFTAJEGCDCT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-benzylpyrrolidine-2-carboxylic acid
• Synonyms: 1-benzyl-L-proline; 1-(Phenylmethyl)-L-proline; (2S)-1-Benzylpyrrolidin-2-ylcarboxylic Acid; (S)-Benzylproline; N-Benzyl-(S)-proline; N-Benzyl-L-proline; (2S)-1-Benzylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 31795-93-4
• MDL Number: MFCD00235894
• PubChem SID: 162041563
• PubChem CID: 728719

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.720104
• LogD (pH = 7.4): -0.7206816
• Log P: -0.7200758
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 22.680548 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.7706813
• H Acceptors: 3

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 168-171°C

Safety Information

• Storage Warning: Irritant/Keep Cold

DETAILS

Toronto Research Chemicals - B288640

A reagent for the synthesis of optically pure α-amino-acids.