N-methyl-2-[(2-methylpyrrolidin-2-yl)formamido]acetamide hydrochloride

• ChemBase ID: 62004
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: C(=O)(C1(NCCC1)C)NCC(=O)NC.Cl
• Canonical SMILES: CNC(=O)CNC(=O)C1(C)CCCN1.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c1-9(4-3-5-12-9)8(14)11-6-7(13)10-2;/h12H,3-6H2,1-2H3,(H,10,13)(H,11,14);1H
• InChIKey: CIOOQOGGIPOUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(2-methylpyrrolidin-2-yl)formamido]acetamide hydrochloride
• IUPAC Traditional name: N-methyl-2-[(2-methylpyrrolidin-2-yl)formamido]acetamide hydrochloride
• Synonyms: 2-Methyl-pyrrolidine-2-carboxylic acid methylcarbamoylmethyl-amide hydrochloride

Database IDs

• MDL Number: MFCD21605776
• PubChem SID: 162027743
• PubChem CID: 71298541

CALCULATED PROPERTIES

• Acid pKa: 12.909388
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.540118
• LogD (pH = 7.4): -3.5295818
• Log P: -1.3529253
• Molar Refractivity: 52.3 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false