benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride

• ChemBase ID: 287373
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: O=C(N1CC(N)CC1)OCc1ccccc1.Cl
• Canonical SMILES: NC1CCN(C1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
• InChIKey: QNQVBYGRFHOBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 3-aminopyrrolidine-1-carboxylate hydrochloride
• Synonyms: 3-Aminopyrrolidine-1-carboxylic acid benzyl ester hydrochloride

Database IDs

• CAS Number: 185057-50-5
• MDL Number: MFCD03001673
• PubChem SID: 180672904
• PubChem CID: 22344500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0626266
• LogD (pH = 7.4): -1.0303353
• Log P: 0.91204613
• Molar Refractivity: 61.0119 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%