3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoic acid

• ChemBase ID: 307577
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(CC(N(CCC(=O)O)C)CC1)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)O)C
• InChI: InChI=1S/C9H18N2O2/c1-10-5-3-8(7-10)11(2)6-4-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
• InChIKey: SWJPBCSCHXVDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoic acid
• Synonyms: N-methyl-N-(1-methylpyrrolidin-3-yl)-beta-alanine

Database IDs

• CAS Number: 915925-24-5
• MDL Number: MFCD08691621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2213752
• LogD (pH = 7.4): -2.866017
• Log P: -2.8644576
• Molar Refractivity: 51.3578 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 43.78 Å^2