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

• ChemBase ID: 54040
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: C1(N/C(=N/NC(=O)OC(C)(C)C)/CC)CCCC1
• Canonical SMILES: CC/C(=N\NC(=O)OC(C)(C)C)/NC1CCCC1
• InChI: InChI=1S/C13H25N3O2/c1-5-11(14-10-8-6-7-9-10)15-16-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
• InChIKey: LAVPQFBKGSGBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568242
• PubChem SID: 162058803
• PubChem CID: 50998902

CALCULATED PROPERTIES

• Acid pKa: 8.97171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4318812
• LogD (pH = 7.4): 2.4452646
• Log P: 2.4561884
• Molar Refractivity: 70.7549 cm^3
• Polarizability: 27.71994 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%