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

• ChemBase ID: 171938
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: [C@H]1(N(C(=O)OC1)C(=O)CCC)C(C)C
• Canonical SMILES: CCCC(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C10H17NO3/c1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h7-8H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: ROUBSHUEYGPLRH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-butanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-butanoyl-4-isopropyl-1,3-oxazolidin-2-one
• Synonyms: (S)-4-(1-Methylethyl)-3-(1-oxobutyl)-2-oxazolidinone; (S)-4-(1-Isopropyl)-3-(1-oxobutyl)-2-oxazolidinone

Database IDs

• CAS Number: 80697-93-4
• PubChem SID: 164227848
• PubChem CID: 10330387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.078937
• LogD (pH = 7.4): 2.078937
• Log P: 2.078937
• Molar Refractivity: 51.2254 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless to Pale Yellow Liquid