(2R)-N-tert-butyl-2-chlorobicyclo[2.2.1]heptane-2-carboxamide

• ChemBase ID: 85115
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: N(C(=O)[C@@]1(C2CC(C1)CC2)Cl)C(C)(C)C
• Canonical SMILES: O=C([C@@]1(Cl)CC2CC1CC2)NC(C)(C)C
• InChI: InChI=1S/C12H20ClNO/c1-11(2,3)14-10(15)12(13)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3,(H,14,15)/t8?,9?,12-/m1/s1
• InChIKey: IDAWKBSGBCJOGP-SHVIVCPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-tert-butyl-2-chlorobicyclo[2.2.1]heptane-2-carboxamide
• IUPAC Traditional name: (2R)-N-tert-butyl-2-chlorobicyclo[2.2.1]heptane-2-carboxamide
• Synonyms: N2-(tert-butyl)-2-chlorobicyclo[2.2.1]heptane-2-carboxamide

Database IDs

• MDL Number: MFCD00276796
• PubChem SID: 162072231
• PubChem CID: 44119039

CALCULATED PROPERTIES

• Acid pKa: 13.273846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5558062
• LogD (pH = 7.4): 2.5558057
• Log P: 2.5558062
• Molar Refractivity: 61.5924 cm^3
• Polarizability: 24.41531 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true