methyl 4-{[(tert-butoxy)carbonyl]amino}but-2-ynoate

• ChemBase ID: 291583
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: O=C(OC)C#CCNC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h7H2,1-4H3,(H,11,13)
• InChIKey: UZMAPDGQRMRLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}but-2-ynoate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]but-2-ynoate
• Synonyms: Methyl 4-((tert-butoxycarbonyl)amino)but-2-ynoate

Database IDs

• CAS Number: 163852-55-9
• PubChem SID: 180677114
• PubChem CID: 11745954

CALCULATED PROPERTIES

• Acid pKa: 13.170503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5020716
• LogD (pH = 7.4): 1.502071
• Log P: 1.5020716
• Molar Refractivity: 54.3591 cm^3
• Polarizability: 20.80088 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%