tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate

C19H25N5O3 — CID 154773541

About tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate

tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate (PubChem CID 154773541) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate
• PubChem CID: 154773541
• Molecular Formula: C19H25N5O3
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.20
• IUPAC Name: tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate
• SMILES: C#CCCC1(CCC(=O)Nc2nc3n(c2C(=O)OC(C)(C)C)CCC3)N=N1
• InChI: InChI=1S/C19H25N5O3/c1-5-6-10-19(22-23-19)11-9-14(25)21-16-15(17(26)27-18(2,3)4)24-12-7-8-13(24)20-16/h1H,6-12H2,2-4H3,(H,21,25)
• InChIKey: VKTGAHSLKWAEBA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate?

The IUPAC name of tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate (CID 154773541) is tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate?

The canonical SMILES for tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate is C#CCCC1(CCC(=O)Nc2nc3n(c2C(=O)OC(C)(C)C)CCC3)N=N1.

What is the InChIKey of tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate?

The InChIKey is VKTGAHSLKWAEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-5-6-10-19(22-23-19)11-9-14(25)21-16-15(17(26)27-18(2,3)4)24-12-7-8-13(24)20-16/h1H,6-12H2,2-4H3,(H,21,25).

What are the key properties of tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate?

tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate is sourced from PubChem (CID 154773541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).