tert-butyl 3-amino-4-cyano-2,5-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 285049
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: N1(C(=O)OC(C)(C)C)CC(=C(C1)N)C#N
• Canonical SMILES: N#CC1=C(N)CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-5-7(4-11)8(12)6-13/h5-6,12H2,1-3H3
• InChIKey: ZUWAEUIARMWGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-cyano-2,5-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-cyano-2,5-dihydropyrrole-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-cyano-2,5-dihydro-1H-pyrrole-1-carboxylate

Database IDs

• MDL Number: MFCD21602487
• PubChem SID: 180670580
• PubChem CID: 58478391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20248134
• LogD (pH = 7.4): -0.2023547
• Log P: -0.20235309
• Molar Refractivity: 56.5664 cm^3
• Polarizability: 21.102816 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%