(3S)-7a-methyl-3-(propan-2-yl)-hexahydropyrrolo[2,1-b][1,3]oxazol-5-one

• ChemBase ID: 184990
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: N12C(OC[C@@H]2C(C)C)(CCC1=O)C
• Canonical SMILES: CC([C@H]1COC2(N1C(=O)CC2)C)C
• InChI: InChI=1S/C10H17NO2/c1-7(2)8-6-13-10(3)5-4-9(12)11(8)10/h7-8H,4-6H2,1-3H3/t8-,10?/m1/s1
• InChIKey: NUUDVADIQSLTCN-HNHGDDPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-7a-methyl-3-(propan-2-yl)-hexahydropyrrolo[2,1-b][1,3]oxazol-5-one
• IUPAC Traditional name: (3S)-3-isopropyl-7a-methyl-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

Database IDs

• PubChem SID: 164240900
• PubChem CID: 13460169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0748758
• LogD (pH = 7.4): 1.0748758
• Log P: 1.074876
• Molar Refractivity: 49.5133 cm^3
• Polarizability: 19.603642 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds