tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate

• ChemBase ID: 309858
• Molecular Formular: C10H20N4O2
• Molecular Mass: 228.2914
• Monoisotopic Mass: 228.1586259
• SMILES: N1(C(=N)N)CC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(C1)C(=N)N
• InChI: InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)
• InChIKey: RCGGLICOFABLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
• Synonyms: tert-butyl {1-[amino(imino)methyl]-3-pyrrolidinyl}carbamate

Database IDs

• MDL Number: MFCD18917083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4693668
• LogD (pH = 7.4): -2.4670162
• Log P: -0.053938106
• Molar Refractivity: 71.3175 cm^3
• Polarizability: 23.370033 Å^3
• Polar Surface Area: 91.44 Å^2