tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate

• ChemBase ID: 802808
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: N1(C(CCC1)C(=N)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=N)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)
• InChIKey: ZCUQKBLYCPKOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 2-CARBAMIMIDOYLPYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9662256
• LogD (pH = 7.4): -1.9436262
• Log P: 0.4489372
• Molar Refractivity: 67.4757 cm^3
• Polarizability: 22.215376 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%