tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentyl}carbamate

• ChemBase ID: 263026
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C(=O)(NC1(/C(=N/O)/N)CCCC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/C1(CCCC1)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C11H21N3O3/c1-10(2,3)17-9(15)13-11(8(12)14-16)6-4-5-7-11/h16H,4-7H2,1-3H3,(H2,12,14)(H,13,15)
• InChIKey: COLDONLECKSATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentyl}carbamate
• Synonyms: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]carbamate

Database IDs

• MDL Number: MFCD16622018
• PubChem SID: 164318936
• PubChem CID: 47002153

CALCULATED PROPERTIES

• Acid pKa: 10.271778
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1655005
• LogD (pH = 7.4): 1.1862497
• Log P: 1.1871747
• Molar Refractivity: 63.0954 cm^3
• Polarizability: 24.776268 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%