2-[(benzyloxy)carbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

• ChemBase ID: 65318
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C12(CC(C1)C(=O)O)CN(C2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CC2(C1)CC(C2)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H17NO4/c17-13(18)12-6-15(7-12)9-16(10-15)14(19)20-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)
• InChIKey: TXYJSXKXMYOUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzyloxy)carbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• IUPAC Traditional name: 2-[(benzyloxy)carbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• Synonyms: 2-Azaspiro[3.3]heptane-2,6-dicarboxylic acid 2-benzyl ester

Database IDs

• CAS Number: 1291487-33-6
• MDL Number: MFCD18432778
• PubChem SID: 162031057
• PubChem CID: 57415908

CALCULATED PROPERTIES

• Acid pKa: 4.0376415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35114765
• LogD (pH = 7.4): -1.3125577
• Log P: 1.8245252
• Molar Refractivity: 71.1899 cm^3
• Polarizability: 27.89417 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%