1-(2-aminoacetyl)-N-methylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 270004
• Molecular Formular: C8H16ClN3O2
• Molecular Mass: 221.68454
• Monoisotopic Mass: 221.09310445
• SMILES: N1(C(C(=O)NC)CCC1)C(=O)CN.Cl
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)CN.Cl
• InChI: InChI=1S/C8H15N3O2.ClH/c1-10-8(13)6-3-2-4-11(6)7(12)5-9;/h6H,2-5,9H2,1H3,(H,10,13);1H
• InChIKey: WRCAXLYRUARBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoacetyl)-N-methylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: 1-(2-aminoacetyl)-N-methylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: 1-(2-aminoacetyl)-N-methylpyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD17167189
• PubChem SID: 164325914
• PubChem CID: 50988507

CALCULATED PROPERTIES

• Acid pKa: 15.643292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.249318
• LogD (pH = 7.4): -2.561762
• Log P: -1.9945955
• Molar Refractivity: 47.7088 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%