methyl 2-[3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl]acetate

• ChemBase ID: 128841
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: COC(=O)CC1(CN)CC2CCC2C1
• Canonical SMILES: NCC1(CC2C(C1)CC2)CC(=O)OC
• InChI: InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3
• InChIKey: ASBDKEXHKWHAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl]acetate
• Synonyms: PD-217,014

Database IDs

• CAS Number: 444088-20-4
• PubChem SID: 162223145
• PubChem CID: 21358807
• Chemspider ID: 26333275
• Wikipedia Title: PD-217,014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.21159
• LogD (pH = 7.4): -1.577997
• Log P: 0.8027898
• Molar Refractivity: 53.7914 cm^3
• Polarizability: 21.825024 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true