benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 801077
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: N1([C@@H](CCC1)CCl)C(=O)OCc1ccccc1
• Canonical SMILES: ClC[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16ClNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
• InChIKey: GWLBVPAKNFVYLA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-2-Chloromethyl-pyrrolidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 61350-66-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8908825
• LogD (pH = 7.4): 2.8908825
• Log P: 2.8908825
• Molar Refractivity: 67.05 cm^3
• Polarizability: 26.219658 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%