methyl 3-aminopyrrolidine-1-carboxylate hydrochloride

• ChemBase ID: 281337
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: N1(C(=O)OC)CC(CC1)N.Cl
• Canonical SMILES: COC(=O)N1CCC(C1)N.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c1-10-6(9)8-3-2-5(7)4-8;/h5H,2-4,7H2,1H3;1H
• InChIKey: BOJGQRXDIQKWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminopyrrolidine-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-aminopyrrolidine-1-carboxylate hydrochloride
• Synonyms: methyl 3-aminopyrrolidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD20441618
• PubChem SID: 180666868
• PubChem CID: 54595410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7870996
• LogD (pH = 7.4): -2.7548084
• Log P: -0.812427
• Molar Refractivity: 36.3993 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -0.112

Product Information

• Purity: 95%