methyl (2E)-3-bromo-2-{[(tert-butoxy)carbonyl]amino}but-2-enoate

• ChemBase ID: 53900
• Molecular Formular: C10H16BrNO4
• Molecular Mass: 294.14234
• Monoisotopic Mass: 293.02627
• SMILES: C/C(=C(/C(=O)OC)\NC(=O)OC(C)(C)C)/Br
• Canonical SMILES: COC(=O)/C(=C(\Br)/C)/NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16BrNO4/c1-6(11)7(8(13)15-5)12-9(14)16-10(2,3)4/h1-5H3,(H,12,14)/b7-6+
• InChIKey: BMYTUCFBIJPZLT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-bromo-2-{[(tert-butoxy)carbonyl]amino}but-2-enoate
• IUPAC Traditional name: methyl (2E)-3-bromo-2-[(tert-butoxycarbonyl)amino]but-2-enoate
• Synonyms: (E)-3-Bromo-2-tert-butoxycarbonylamino-but-2-enoic acid methyl ester

Database IDs

• MDL Number: MFCD15142811
• PubChem SID: 162058663
• PubChem CID: 12042125

CALCULATED PROPERTIES

• Acid pKa: 11.087119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8026774
• LogD (pH = 7.4): 1.8025993
• Log P: 1.8026783
• Molar Refractivity: 63.9971 cm^3
• Polarizability: 24.516092 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%