methyl 6-{[(tert-butoxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylate

• ChemBase ID: 65322
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C12(CC(C1)C(=O)OC)CC(C2)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CC2(C1)CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10-7-14(8-10)5-9(6-14)11(16)18-4/h9-10H,5-8H2,1-4H3,(H,15,17)
• InChIKey: QUQKSJIPMWXDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(tert-butoxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: methyl 6-[(tert-butoxycarbonyl)amino]spiro[3.3]heptane-2-carboxylate
• Synonyms: 6-[(tert-Butoxycarbonyl)amino]spiro[3.3]-heptane-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 170508-14-2
• MDL Number: MFCD18425636
• PubChem SID: 162031061
• PubChem CID: 10265083

CALCULATED PROPERTIES

• Acid pKa: 14.966845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7133193
• LogD (pH = 7.4): 1.7133193
• Log P: 1.7133193
• Molar Refractivity: 69.4355 cm^3
• Polarizability: 27.77146 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%