tert-butyl (3S)-3-(butan-2-yl)-5-oxomorpholine-4-carboxylate

• ChemBase ID: 162619
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: O1CC(=O)N([C@H](C1)C(C)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCC([C@H]1COCC(=O)N1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H23NO4/c1-6-9(2)10-7-17-8-11(15)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m1/s1
• InChIKey: MPVMIOUSVTTYEW-QVDQXJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(butan-2-yl)-5-oxomorpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (5S)-3-oxo-5-(sec-butyl)morpholine-4-carboxylate
• Synonyms: (3S)-3-[(1S)-1-Methylpropyl]-5-oxo-4-morpholinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-t-Boc-(5S)-5-[(1S)-methylpropyl]-morpholin-3-one

Database IDs

• CAS Number: 160141-21-9
• PubChem SID: 162256754
• PubChem CID: 15235156

CALCULATED PROPERTIES

• Acid pKa: 16.936934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2582393
• LogD (pH = 7.4): 2.2582393
• Log P: 2.2582393
• Molar Refractivity: 66.8575 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Cyrstalline Powder
• Melting Point: 57-59°C