5-{[(tert-butoxy)carbonyl]amino}tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylic acid

• ChemBase ID: 280836
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C12(C3(C4C1C2CC34)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NC12C3C1C1C2(C(=O)O)C1C3)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-11(2,3)18-10(17)14-13-6-4-5-7(8(6)13)12(5,13)9(15)16/h5-8H,4H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: LHHSVGFWLGDVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}tetracyclo[3.2.0.0^2,^7.0^4,^6]heptane-1-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]tetracyclo[3.2.0.0^2,^7.0^4,^6]heptane-1-carboxylic acid
• Synonyms: 5-[(tert-butoxycarbonyl)amino]tetracyclo[3.2.0.0(2,7).0(4,6)]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09971692
• PubChem SID: 180666367
• PubChem CID: 43810873

CALCULATED PROPERTIES

• Acid pKa: 4.1250706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74077016
• LogD (pH = 7.4): -2.4339435
• Log P: 0.64906853
• Molar Refractivity: 60.5829 cm^3
• Polarizability: 24.28031 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.484

Product Information

• Purity: 95%