ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C17H30F3IN4O2 — CID 110993524

About ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993524) has the molecular formula C17H30F3IN4O2 and a molecular weight of 506.35 g/mol. Its IUPAC name is ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110993524
• Molecular Formula: C17H30F3IN4O2
• Molecular Weight: 506.35 g/mol
• Exact Mass: 506.14
• IUPAC Name: ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCCC(C(=O)OCC)C1.I
• InChI: InChI=1S/C17H29F3N4O2.HI/c1-3-21-16(22-14-7-9-23(11-14)12-17(18,19)20)24-8-5-6-13(10-24)15(25)26-4-2;/h13-14H,3-12H2,1-2H3,(H,21,22);1H
• InChIKey: OHSDRXJAOAKMBZ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993524) is ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCCC(C(=O)OCC)C1.I.

What is the InChIKey of ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is OHSDRXJAOAKMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4O2.HI/c1-3-21-16(22-14-7-9-23(11-14)12-17(18,19)20)24-8-5-6-13(10-24)15(25)26-4-2;/h13-14H,3-12H2,1-2H3,(H,21,22);1H.

What are the key properties of ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 506.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).