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

• ChemBase ID: 54038
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: O(C(=O)N/N=C(\NC1CCCC1)/COc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\NC1CCCC1)/COc1ccccc1
• InChI: InChI=1S/C18H27N3O3/c1-18(2,3)24-17(22)21-20-16(19-14-9-7-8-10-14)13-23-15-11-5-4-6-12-15/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: TZZUNEMMZKTPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568261
• PubChem SID: 162058801
• PubChem CID: 50998915

CALCULATED PROPERTIES

• Acid pKa: 8.905023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2723897
• LogD (pH = 7.4): 3.2607331
• Log P: 3.272556
• Molar Refractivity: 92.0901 cm^3
• Polarizability: 36.14524 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%