2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 811299
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(C(CCC1)(C)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NC1(C)CCCC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-12(4)7-5-6-8(12)9(14)15/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)
• InChIKey: GKDUYHIMOWUHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-2-methylcyclopentane-1-carboxylic acid
• Synonyms: CIS-2-TERT-BUTOXYCARBONYLAMINO-2-METHYL-CYCLOPENTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.515796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8547481
• LogD (pH = 7.4): -0.91559523
• Log P: 1.880569
• Molar Refractivity: 61.9291 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%