tert-butyl N-[carbamimidoyl(cyclopropyl)methyl]carbamate

• ChemBase ID: 270923
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: C(=O)(NC(C1CC1)C(=N)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=N)N)C1CC1
• InChI: InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-7(8(11)12)6-4-5-6/h6-7H,4-5H2,1-3H3,(H3,11,12)(H,13,14)
• InChIKey: MKUXUJGTYKATFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[carbamimidoyl(cyclopropyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[carbamimidoyl(cyclopropyl)methyl]carbamate
• Synonyms: tert-butyl N-[carbamimidoyl(cyclopropyl)methyl]carbamate

Database IDs

• MDL Number: MFCD20318029
• PubChem SID: 164326833
• PubChem CID: 63321132

CALCULATED PROPERTIES

• Acid pKa: 13.976353
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8151224
• LogD (pH = 7.4): -1.7925558
• Log P: 0.600041
• Molar Refractivity: 66.98 cm^3
• Polarizability: 22.215376 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%