6-{[(tert-butoxy)carbonyl]amino}bicyclo[3.1.1]heptane-3-carboxylic acid

• ChemBase ID: 277779
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C12C(C(C1)CC(C(=O)O)C2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1C2CC1CC(C2)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-7-4-8(10)6-9(5-7)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: BFGJDSWUDVHIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(tert-butoxy)carbonyl]amino}bicyclo[3.1.1]heptane-3-carboxylic acid
• IUPAC Traditional name: 6-[(tert-butoxycarbonyl)amino]bicyclo[3.1.1]heptane-3-carboxylic acid
• Synonyms: 6-{[(tert-butoxy)carbonyl]amino}bicyclo[3.1.1]heptane-3-carboxylic acid

Database IDs

• MDL Number: MFCD19686524
• PubChem SID: 164333689
• PubChem CID: 54594749

CALCULATED PROPERTIES

• Acid pKa: 3.8868682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09194959
• LogD (pH = 7.4): -1.5100216
• Log P: 1.7103046
• Molar Refractivity: 64.5859 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%