methyl (2Z)-2-{[(tert-butoxy)carbonyl]amino}but-2-enoate

• ChemBase ID: 294773
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C/C=C(\NC(=O)OC(C)(C)C)/C(=O)OC
• Canonical SMILES: C/C=C(/C(=O)OC)\NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-6-7(8(12)14-5)11-9(13)15-10(2,3)4/h6H,1-5H3,(H,11,13)/b7-6-
• InChIKey: MYYHIDZJUDGETM-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63658-16-2
• PubChem SID: 180680304
• PubChem CID: 11401635

CALCULATED PROPERTIES

• Acid pKa: 11.344282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6350679
• LogD (pH = 7.4): 1.6350248
• Log P: 1.6350684
• Molar Refractivity: 56.2319 cm^3
• Polarizability: 21.631107 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%