tert-butyl 2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate

• ChemBase ID: 288060
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: N=C(C1N(C(=O)OC(C)(C)C)CCC1)NO
• Canonical SMILES: ONC(=N)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)
• InChIKey: NUMIITGLIZNJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
• Synonyms: 1-Boc-2-(N-Hydroxycarbamimidoyl)pyrrolidine

Database IDs

• CAS Number: 500024-95-3
• PubChem SID: 180673591
• PubChem CID: 44828595

CALCULATED PROPERTIES

• Acid pKa: 14.913515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.68523455
• LogD (pH = 7.4): 0.4328587
• Log P: 0.5105888
• Molar Refractivity: 79.7331 cm^3
• Polarizability: 22.879465 Å^3
• Polar Surface Area: 85.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%