(4S)-3-(but-2-enoyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase ID: 146493
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C/C=C/C(=O)N1[C@H](COC1=O)C(C)C
• Canonical SMILES: C/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C10H15NO3/c1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h4-5,7-8H,6H2,1-3H3/t8-/m1/s1
• InChIKey: YZRHIMNEVFYTAJ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-(but-2-enoyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-(but-2-enoyl)-4-isopropyl-1,3-oxazolidin-2-one
• Synonyms: (S)-(+)-3-Crotonoyl-4-isopropyl-2-oxazolidinone; (S)-(+)-3-巴豆酰基-4-异丙基-2-噁唑烷酮

Database IDs

• CAS Number: 90719-29-2
• MDL Number: MFCD00075429
• PubChem SID: 162240689
• PubChem CID: 5702601

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0767605
• LogD (pH = 7.4): 2.0767605
• Log P: 2.0767605
• Molar Refractivity: 52.3187 cm^3
• Polarizability: 20.185072 Å^3
• Polar Surface Area: 46.61 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15NO3