[(4Z)-4-(methoxyimino)pyrrolidin-3-yl]methanamine

• ChemBase ID: 160251
• Molecular Formular: C6H13N3O
• Molecular Mass: 143.18692
• Monoisotopic Mass: 143.10586205
• SMILES: C1/C(=N\OC)/C(CN1)CN
• Canonical SMILES: CO/N=C/1\CNCC1CN
• InChI: InChI=1S/C6H13N3O/c1-10-9-6-4-8-3-5(6)2-7/h5,8H,2-4,7H2,1H3/b9-6+
• InChIKey: YZBFISOEIGOFAF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4Z)-4-(methoxyimino)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [(4Z)-4-(methoxyimino)pyrrolidin-3-yl]methanamine
• Synonyms: (R/S)-4-(Aminomethyl)-3-pyrrolidinone O-Methyloxime Dihydrochloride; (+/-)-4-Aminomethyl-3-methoxyiminopyrrolidine Dihydrochloride; (R/S)-4-(Aminomethyl)-3-pyrrolidinone O-Methyloxime Dichloride

Database IDs

• CAS Number: 215229-16-6
• PubChem SID: 162254386
• PubChem CID: 9949590

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.090937
• LogD (pH = 7.4): -3.9188013
• Log P: -0.90415406
• Molar Refractivity: 38.7801 cm^3
• Polarizability: 15.529723 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618215

Gemifloxacin intermediate.

REFERENCES

• Baker, W., et al.: J. Med. Chem., 47, 4693 (2004)