methyl 6-cyano-2-oxaspiro[3.3]heptane-6-carboxylate

• ChemBase ID: 241377
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C1(C(=O)OC)(C#N)CC2(C1)COC2
• Canonical SMILES: COC(=O)C1(C#N)CC2(C1)COC2
• InChI: InChI=1S/C9H11NO3/c1-12-7(11)9(4-10)2-8(3-9)5-13-6-8/h2-3,5-6H2,1H3
• InChIKey: MINVJBSZZWVFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-cyano-2-oxaspiro[3.3]heptane-6-carboxylate
• IUPAC Traditional name: methyl 6-cyano-2-oxaspiro[3.3]heptane-6-carboxylate
• Synonyms: methyl 6-cyano-2-oxaspiro[3.3]heptane-6-carboxylate

Database IDs

• MDL Number: MFCD22421870
• PubChem SID: 164297287
• PubChem CID: 71756776

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.13979647
• LogD (pH = 7.4): 0.13979647
• Log P: 0.13979647
• Molar Refractivity: 43.6735 cm^3
• Polarizability: 17.23815 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.278

Product Information

• Purity: 95%