(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 221910
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C(=O)CC(C)C)[C@H](C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: CC(CC(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C14H21N3O3/c1-9(2)7-13(18)17-6-4-5-11(17)14(19)15-12-8-10(3)20-16-12/h8-9,11H,4-7H2,1-3H3,(H,15,16,19)/t11-/m0/s1
• InChIKey: QEFUMVSHNOCJKN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164277820
• PubChem CID: 24315193

CALCULATED PROPERTIES

• Acid pKa: 11.009036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5377886
• LogD (pH = 7.4): 1.5376891
• Log P: 1.5377907
• Molar Refractivity: 76.5892 cm^3
• Polarizability: 28.231432 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds