methyl 2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}acetate

• ChemBase ID: 253949
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: N1(C2C=CC(C1)C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CC2CC1C=C2
• InChI: InChI=1S/C9H13NO2/c1-12-9(11)6-10-5-7-2-3-8(10)4-7/h2-3,7-8H,4-6H2,1H3
• InChIKey: SJWKUTOHHBSROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}acetate
• IUPAC Traditional name: methyl 2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}acetate
• Synonyms: methyl 2-azabicyclo[2.2.1]hept-5-en-2-ylacetate

Database IDs

• MDL Number: MFCD13806375
• PubChem SID: 164309859
• PubChem CID: 13875032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.61763984
• LogD (pH = 7.4): 0.35968256
• Log P: 0.40960577
• Molar Refractivity: 46.3566 cm^3
• Polarizability: 17.904224 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%