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

• ChemBase ID: 184701
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: N12C(OC[C@@H]2C(C)C)(CCC1=O)c1ccccc1
• Canonical SMILES: CC([C@H]1COC2(N1C(=O)CC2)c1ccccc1)C
• InChI: InChI=1S/C15H19NO2/c1-11(2)13-10-18-15(9-8-14(17)16(13)15)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-,15?/m1/s1
• InChIKey: USVVTHSUMLVZJC-AFYYWNPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240611
• PubChem CID: 16396060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7855933
• LogD (pH = 7.4): 2.7855933
• Log P: 2.7855933
• Molar Refractivity: 69.2117 cm^3
• Polarizability: 27.335468 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds