acetic acid tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate

• ChemBase ID: 236214
• Molecular Formular: C12H23N3O4
• Molecular Mass: 273.32872
• Monoisotopic Mass: 273.16885623
• SMILES: C(=O)(N1C(C(=N)N)CCC1)OC(C)(C)C.C(=O)(O)C
• Canonical SMILES: NC(=N)C1CCCN1C(=O)OC(C)(C)C.CC(=O)O
• InChI: InChI=1S/C10H19N3O2.C2H4O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12;1-2(3)4/h7H,4-6H2,1-3H3,(H3,11,12);1H3,(H,3,4)
• InChIKey: GXPIKHYVAWZOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: acetic acid tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
• Synonyms: acetic acid; tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22196536
• PubChem SID: 164292124
• PubChem CID: 71755661

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

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.058

Product Information

• Purity: 95%