methyl 3-amino-1-benzylpyrrolidine-3-carboxylate

• ChemBase ID: 799567
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(CC(CC1)(C(=O)OC)N)Cc1ccccc1
• Canonical SMILES: COC(=O)C1(N)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-17-12(16)13(14)7-8-15(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10,14H2,1H3
• InChIKey: YKDAFRKLQDUTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-1-benzylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 3-amino-1-benzylpyrrolidine-3-carboxylate
• Synonyms: methyl 3-amino-1-benzylpyrrolidine-3-carboxylate

Database IDs

• CAS Number: 145602-88-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9912059
• LogD (pH = 7.4): -0.24977893
• Log P: 0.9178851
• Molar Refractivity: 66.0106 cm^3
• Polarizability: 26.304537 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%