ethyl 1-carbamoylcyclobutane-1-carboxylate

• ChemBase ID: 38194
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1CCC1(C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCC1)C(=O)N
• InChI: InChI=1S/C8H13NO3/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H2,9,10)
• InChIKey: XJENSZIDXWFFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-carbamoylcyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-carbamoylcyclobutane-1-carboxylate
• Synonyms: Ethyl 1-(aminocarbonyl)cyclobutanecarboxylate

Database IDs

• MDL Number: MFCD12028482
• PubChem SID: 161001501
• PubChem CID: 25220871

CALCULATED PROPERTIES

• Acid pKa: 15.904843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4444855
• LogD (pH = 7.4): 0.4444855
• Log P: 0.4444855
• Molar Refractivity: 42.202 cm^3
• Polarizability: 16.777683 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false