5-{[(tert-butoxy)carbonyl]amino}bicyclo[3.1.1]heptane-1-carboxylic acid

• ChemBase ID: 280901
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C12(C(=O)O)CC(NC(=O)OC(C)(C)C)(C1)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)NC12CCCC(C1)(C2)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-11(2,3)18-10(17)14-13-6-4-5-12(7-13,8-13)9(15)16/h4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: VJMSCDJQBXPPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}bicyclo[3.1.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]bicyclo[3.1.1]heptane-1-carboxylic acid
• Synonyms: 5-[(tert-butoxycarbonyl)amino]bicyclo[3.1.1]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13806407
• PubChem SID: 180666432
• PubChem CID: 25324809

CALCULATED PROPERTIES

• Acid pKa: 4.416518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77854145
• LogD (pH = 7.4): -0.9803101
• Log P: 1.8949037
• Molar Refractivity: 64.7049 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): 2.492

Product Information

• Purity: 95%