7-[(tert-butoxy)carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 274770
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1(C(=O)OC(C)(C)C)C2C(CC1CC2)C(=O)O
• Canonical SMILES: O=C(N1C2CCC1C(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
• InChIKey: XRDRXGVDCVQVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(tert-butoxy)carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 7-(tert-butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 7-[(tert-butoxy)carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD18433537
• PubChem SID: 164330680
• PubChem CID: 9991928

CALCULATED PROPERTIES

• Acid pKa: 4.381004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25095838
• LogD (pH = 7.4): -1.5024778
• Log P: 1.4000956
• Molar Refractivity: 60.1968 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.801

Product Information

• Purity: 95%