methyl 3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylpropanoate

• ChemBase ID: 795791
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(C(CNC(=O)OC(C)(C)C)(C)C)OC
• Canonical SMILES: COC(=O)C(CNC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-7-11(4,5)8(13)15-6/h7H2,1-6H3,(H,12,14)
• InChIKey: FUDZEIOVTBDUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylpropanoate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]-2,2-dimethylpropanoate
• Synonyms: Methyl 3-((tert-butoxycarbonyl)aMino)-2,2-diMethylpropanoate

Database IDs

• CAS Number: 195387-08-7

CALCULATED PROPERTIES

• Acid pKa: 15.051492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8265291
• LogD (pH = 7.4): 1.8265291
• Log P: 1.8265291
• Molar Refractivity: 59.4204 cm^3
• Polarizability: 23.708559 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%