N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenylethyl]cyclopentanamine

• ChemBase ID: 54039
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: O(C(=O)N/N=C(\Cc1ccccc1)/NC1CCCC1)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NC1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-20-16(19-15-11-7-8-12-15)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: FTUYJXGLXGMEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenylethyl]cyclopentanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-phenylethyl]cyclopentanamine
• Synonyms: N'-[1-Cyclopentylamino-2-phenylethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568256
• PubChem SID: 162058802
• PubChem CID: 50998914

CALCULATED PROPERTIES

• Acid pKa: 8.960092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.584569
• LogD (pH = 7.4): 3.5793905
• Log P: 3.5899923
• Molar Refractivity: 90.8499 cm^3
• Polarizability: 35.459076 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%