tert-butyl 3-(2-oxocyclopentyl)morpholine-4-carboxylate

• ChemBase ID: 248311
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: N1(C(=O)OC(C)(C)C)C(C2C(=O)CCC2)COCC1
• Canonical SMILES: O=C1CCCC1C1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-7-8-18-9-11(15)10-5-4-6-12(10)16/h10-11H,4-9H2,1-3H3
• InChIKey: HTINMSUVZLMQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-oxocyclopentyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-oxocyclopentyl)morpholine-4-carboxylate
• Synonyms: tert-butyl 3-(2-oxocyclopentyl)morpholine-4-carboxylate

Database IDs

• PubChem SID: 164304221
• PubChem CID: 71758442

CALCULATED PROPERTIES

• Acid pKa: 18.8291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.755999
• LogD (pH = 7.4): 1.755999
• Log P: 1.755999
• Molar Refractivity: 70.1675 cm^3
• Polarizability: 27.77146 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%