methyl 1-(3-aminophenyl)azetidine-3-carboxylate

• ChemBase ID: 160398
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(cccc(c1)N)N1CC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)c1cccc(c1)N
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)8-6-13(7-8)10-4-2-3-9(12)5-10/h2-5,8H,6-7,12H2,1H3
• InChIKey: NLLBYBVPFFXLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-aminophenyl)azetidine-3-carboxylate
• IUPAC Traditional name: methyl 1-(3-aminophenyl)azetidine-3-carboxylate
• Synonyms: 1-(3-Aminophenyl)-3-azetidinecarboxylic Acid Methyl Ester

Database IDs

• CAS Number: 887595-89-3
• PubChem SID: 162254533
• PubChem CID: 53249874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8065524
• LogD (pH = 7.4): 0.89282596
• Log P: 0.894046
• Molar Refractivity: 58.828 cm^3
• Polarizability: 21.859161 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A622525

A serotonin receptor modulator useful in the treatment of serotonin-mediated diseases.