1,5,5-trimethylpyrrolidin-2-one

• ChemBase ID: 3599
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: CN1C(=O)CCC1(C)C
• Canonical SMILES: O=C1CCC(N1C)(C)C
• InChI: InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3
• InChIKey: YARDEGUIPATLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,5-trimethylpyrrolidin-2-one
• IUPAC Traditional name: C7H13NO
• Synonyms: 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine

Database IDs

• PubChem SID: 160967037; 46507689
• PubChem CID: 444570

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.34121817
• LogD (pH = 7.4): 0.34121844
• Log P: 0.34121847
• Molar Refractivity: 36.2116 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.51
• LOG S: 0.4
• Solubility (Water): 3.17e+02 g/l

DETAILS

DrugBank - DB03968

Drug information: experimental