tert-butyl N-{[(carbamoylamino)carbamoyl]methyl}carbamate

• ChemBase ID: 801301
• Molecular Formular: C8H16N4O4
• Molecular Mass: 232.23704
• Monoisotopic Mass: 232.11715501
• SMILES: N(C(=O)OC(C)(C)C)CC(=O)NNC(=O)N
• Canonical SMILES: O=C(NNC(=O)N)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16N4O4/c1-8(2,3)16-7(15)10-4-5(13)11-12-6(9)14/h4H2,1-3H3,(H,10,15)(H,11,13)(H3,9,12,14)
• InChIKey: JKUWWGTUBVBLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(carbamoylamino)carbamoyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-[(carbamoylaminocarbamoyl)methyl]carbamate
• Synonyms: TERT-BUTYL 2-[2-(AMINOCARBONYL)HYDRAZINO]-2-OXOETHYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 9.860834
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.3853325
• LogD (pH = 7.4): -1.3866456
• Log P: -1.3853157
• Molar Refractivity: 54.2412 cm^3
• Polarizability: 21.134039 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%