tert-butyl (3R)-3-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidine-3-carbonyl]octanoate

• ChemBase ID: 171939
• Molecular Formular: C19H33NO5
• Molecular Mass: 355.46902
• Monoisotopic Mass: 355.23587316
• SMILES: N1(C(=O)[C@H](CCCCC)CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1C(C)C
• Canonical SMILES: CCCCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H33NO5/c1-7-8-9-10-14(11-16(21)25-19(4,5)6)17(22)20-15(13(2)3)12-24-18(20)23/h13-15H,7-12H2,1-6H3/t14-,15-/m1/s1
• InChIKey: WUJMQRANTBDPAP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidine-3-carbonyl]octanoate
• IUPAC Traditional name: tert-butyl (3R)-3-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidine-3-carbonyl]octanoate
• Synonyms: [S-(R*,S*)]-4-(1-Methylethyl)-γ,2-dioxo-β-pentyl-3-oxazolidinebutanoic Acid 1,1-Dimethylethyl Ester; 3-(S)-(4-(S)-Isopropyl-2-oxo-oxazolidine-3-carbonyl)-octanoic Acid tert-Butyl Ester

Database IDs

• CAS Number: 147961-55-5
• PubChem SID: 164227849
• PubChem CID: 11360239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.27981
• LogD (pH = 7.4): 4.27981
• Log P: 4.27981
• Molar Refractivity: 94.444 cm^3
• Polarizability: 37.76637 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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