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

• ChemBase ID: 221925
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: N1([C@H](C(=O)Nc2noc(c2)C)CCC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C13H19N3O3/c1-3-5-12(17)16-7-4-6-10(16)13(18)14-11-8-9(2)19-15-11/h8,10H,3-7H2,1-2H3,(H,14,15,18)/t10-/m0/s1
• InChIKey: CRJMPEFLOJKPTK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277835
• PubChem CID: 24315189

CALCULATED PROPERTIES

• Acid pKa: 11.009036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2507696
• LogD (pH = 7.4): 1.25067
• Log P: 1.2507715
• Molar Refractivity: 72.0406 cm^3
• Polarizability: 26.402796 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