tert-butyl 3-oxocyclobutane-1-carboxylate

• ChemBase ID: 294943
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: CC(C)(C)OC(=O)C1CC(=O)C1
• Canonical SMILES: O=C(C1CC(=O)C1)OC(C)(C)C
• InChI: InChI=1S/C9H14O3/c1-9(2,3)12-8(11)6-4-7(10)5-6/h6H,4-5H2,1-3H3
• InChIKey: JINYZTGTQXDUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxocyclobutane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxocyclobutane-1-carboxylate
• Synonyms: tert-butyl 3-oxocyclobutane-1-carboxylate

Database IDs

• CAS Number: 145549-76-4
• PubChem SID: 180680474
• PubChem CID: 10261520

CALCULATED PROPERTIES

• Acid pKa: 16.376417
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0216552
• LogD (pH = 7.4): 1.0216552
• Log P: 1.0216552
• Molar Refractivity: 43.86 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true