6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid

• ChemBase ID: 282099
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C1(C2CC1CN(C2)Cc1ccccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)C2CC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O2/c15-14(13(17)18)11-6-12(14)9-16(8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9,15H2,(H,17,18)
• InChIKey: KTUFNVLSCJGKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
• IUPAC Traditional name: 6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
• Synonyms: 6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid

Database IDs

• MDL Number: MFCD19442726
• PubChem SID: 180667630
• PubChem CID: 50989621

CALCULATED PROPERTIES

• Acid pKa: 2.2578547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1910825
• LogD (pH = 7.4): -1.6562525
• Log P: -1.4915814
• Molar Refractivity: 68.5365 cm^3
• Polarizability: 27.162457 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%