2-[3-(dimethylamino)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 307578
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CC(CC1)N(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C8H16N2O2/c1-9(2)7-3-4-10(5-7)6-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
• InChIKey: HWZGMQHONNQZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [3-(dimethylamino)pyrrolidin-1-yl]acetic acid
• Synonyms: [3-(dimethylamino)pyrrolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09055358

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5003445
• LogD (pH = 7.4): -3.104144
• Log P: -3.0998352
• Molar Refractivity: 46.6584 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2