N'-[(tert-butoxy)carbonyl]-4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide

• ChemBase ID: 172493
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: C1=CC(=O)N(C1=O)CC1CCC(CC1)C(=O)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CCC(CC1)CN1C(=O)C=CC1=O)NNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O5/c1-17(2,3)25-16(24)19-18-15(23)12-6-4-11(5-7-12)10-20-13(21)8-9-14(20)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: LQAFRXODZHURMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(tert-butoxy)carbonyl]-4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
• IUPAC Traditional name: N'-(tert-butoxycarbonyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
• Synonyms: 2-[[4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexyl]carbonyl]hydrazinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-(Maleimidomethyl)cyclohexane-1-carbonyl-1-(tert-butyl)carbazate

Database IDs

• CAS Number: 887406-71-5
• PubChem SID: 164228403
• PubChem CID: 29982818

CALCULATED PROPERTIES

• Acid pKa: 10.246837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2016529
• LogD (pH = 7.4): 1.2011126
• Log P: 1.2016597
• Molar Refractivity: 90.3503 cm^3
• Polarizability: 34.840366 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Foam
• Melting Point: 53-55°C

DETAILS

Toronto Research Chemicals - M138970

A sulfhydryl and carbohydrate reactive, heterobifunctional crosslinking reagent.