tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C23H37FIN5O3 — CID 111730200

About tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730200) has the molecular formula C23H37FIN5O3 and a molecular weight of 577.48 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111730200
• Molecular Formula: C23H37FIN5O3
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.19
• IUPAC Name: tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C23H36FN5O3.HI/c1-5-25-21(29-9-8-18(16-29)27-22(30)32-23(2,3)4)26-15-17-6-7-20(19(24)14-17)28-10-12-31-13-11-28;/h6-7,14,18H,5,8-13,15-16H2,1-4H3,(H,25,26)(H,27,30);1H
• InChIKey: RSVKQJOJCDFSRO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730200) is tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is RSVKQJOJCDFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O3.HI/c1-5-25-21(29-9-8-18(16-29)27-22(30)32-23(2,3)4)26-15-17-6-7-20(19(24)14-17)28-10-12-31-13-11-28;/h6-7,14,18H,5,8-13,15-16H2,1-4H3,(H,25,26)(H,27,30);1H.

What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 577.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).