tert-butyl N-[(1R)-1-carbamimidoylethyl]carbamate

• ChemBase ID: 814478
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](C(=N)N)C
• Canonical SMILES: C[C@H](C(=N)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H17N3O2/c1-5(6(9)10)11-7(12)13-8(2,3)4/h5H,1-4H3,(H3,9,10)(H,11,12)/t5-/m1/s1
• InChIKey: SBWMAYUOZBBXIS-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-carbamimidoylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-carbamimidoylethyl]carbamate
• Synonyms: (R)-tert-butyl 1-amino-1-iminopropan-2-ylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 14.0874605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2389717
• LogD (pH = 7.4): -2.222408
• Log P: 0.17627163
• Molar Refractivity: 59.7866 cm^3
• Polarizability: 19.267904 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%