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

• ChemBase ID: 169880
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: N1(C(=O)CCCCCC)C(=O)OC[C@@H]1C(C)C
• Canonical SMILES: CCCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C13H23NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h10-11H,4-9H2,1-3H3/t11-/m1/s1
• InChIKey: NQPAXHBLTMWQLS-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-heptanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-heptanoyl-4-isopropyl-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-(1-Methylethyl)-3-(1-oxoheptyl)-2-oxazolidinone; 3-Heptanoyl-4-(S)-isopropyl-oxazolidin-2-one

Database IDs

• CAS Number: 145588-98-3
• PubChem SID: 162264012
• PubChem CID: 10857632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.412643
• LogD (pH = 7.4): 3.412643
• Log P: 3.412643
• Molar Refractivity: 65.0284 cm^3
• Polarizability: 25.933228 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light-Yellow Oil