3-{[(tert-butoxy)carbonyl]amino}-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic acid

• ChemBase ID: 812240
• Molecular Formular: C12H17Cl2NO4
• Molecular Mass: 310.17368
• Monoisotopic Mass: 309.05346339
• SMILES: C12CC(CC1C2(Cl)Cl)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CC2C(C1)C2(Cl)Cl)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H17Cl2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)4-6-7(5-11)12(6,13)14/h6-7H,4-5H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: SLPFOCNLECXFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic acid
• Synonyms: 3-[(TERT-BUTOXYCARBONYL)AMINO]-6,6-DICHLOROBICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1134759-39-9

CALCULATED PROPERTIES

• Acid pKa: 3.7654653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5959778
• LogD (pH = 7.4): -0.9463709
• Log P: 2.331534
• Molar Refractivity: 70.1918 cm^3
• Polarizability: 27.701921 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%