benzyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799360
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(C[C@H](CC1)CO)C(=O)OCc1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO3/c15-9-12-6-7-14(8-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2/t12-/m0/s1
• InChIKey: ZRMWRJLLAVAFQP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 124391-76-0

CALCULATED PROPERTIES

• Acid pKa: 15.428293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1364765
• LogD (pH = 7.4): 1.1364764
• Log P: 1.1364765
• Molar Refractivity: 64.338 cm^3
• Polarizability: 25.013958 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%