9-{[(tert-butoxy)carbonyl]amino}bicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 277773
• Molecular Formular: C15H25NO4
• Molecular Mass: 283.3633
• Monoisotopic Mass: 283.17835829
• SMILES: C(=O)(NC1C2CC(C(=O)O)CC1CCC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1C2CCCC1CC(C2)C(=O)O
• InChI: InChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16-12-9-5-4-6-10(12)8-11(7-9)13(17)18/h9-12H,4-8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: YGDCHKAYXVYYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(tert-butoxy)carbonyl]amino}bicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: 9-[(tert-butoxycarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: 9-{[(tert-butoxy)carbonyl]amino}bicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• MDL Number: MFCD19686518
• PubChem SID: 164333683
• PubChem CID: 54594744

CALCULATED PROPERTIES

• Acid pKa: 4.0520983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1399106
• LogD (pH = 7.4): -0.52898735
• Log P: 2.599442
• Molar Refractivity: 73.7879 cm^3
• Polarizability: 29.358557 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%