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

• ChemBase ID: 801082
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C[C@@H](CC1)CN)C(=O)OCc1ccccc1
• Canonical SMILES: NC[C@@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-8-12-6-7-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2/t12-/m0/s1
• InChIKey: LVZARJOZJFAOQF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-3-Aminomethyl-pyrrolidine-1-carboxylic acid benzyl ester

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9796371
• LogD (pH = 7.4): -1.2653265
• Log P: 1.0295947
• Molar Refractivity: 65.9955 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%