benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 293710
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: O=C(N1CC(CCN)CC1)OCc1ccccc1
• Canonical SMILES: NCCC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2
• InChIKey: ZKELBKKCCWEFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate
• Synonyms: 3-Aminoethyl-1-N-Cbz-pyrrolidine; 3-(2-Amino-ethyl)-pyrrolidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 811842-07-6
• PubChem SID: 180679241
• PubChem CID: 2756422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5820866
• LogD (pH = 7.4): -0.95396554
• Log P: 1.4326066
• Molar Refractivity: 70.6953 cm^3
• Polarizability: 27.752748 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%