ethyl 3-amino-1-benzylpyrrolidine-3-carboxylate

• ChemBase ID: 811706
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(CC(CC1)(C(=O)OCC)N)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(N)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c1-2-18-13(17)14(15)8-9-16(11-14)10-12-6-4-3-5-7-12/h3-7H,2,8-11,15H2,1H3
• InChIKey: NAKFGHQPCHDUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-benzylpyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-benzylpyrrolidine-3-carboxylate
• Synonyms: ETHYL 3-AMINO-1-BENZYLPYRROLIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 475469-12-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5604799
• LogD (pH = 7.4): 0.19608447
• Log P: 1.2746931
• Molar Refractivity: 70.7592 cm^3
• Polarizability: 28.147392 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%