(1R,2R,3R,4R)-3-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 79775
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: OC(=O)[C@@H]1[C@H]2C[C@H]([C@H]1NC(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1[C@@H]2CC[C@@H]([C@H]1C(=O)O)C2
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7?,8?,9-,10-/m1/s1
• InChIKey: BWIMUIWFDXMFLE-YDYPAMBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,4R)-3-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: (1R,2R,3R,4R)-3-[(tert-butoxycarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 3-exo-Aminobicyclo[2.2.1]heptane-2-exo-carboxylic acid, N-BOC protected

Database IDs

• MDL Number: MFCD02682613
• PubChem SID: 162044538
• PubChem CID: 71299281

CALCULATED PROPERTIES

• Acid pKa: 4.44101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6943866
• LogD (pH = 7.4): -1.067796
• Log P: 1.7882584
• Molar Refractivity: 64.5089 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant