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

C17H29F3N4O2 — CID 110993525

IUPACethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H29F3N4O2/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)
InChIKeyQEDHKXPNKXDERY-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.86
Rot. Bonds5

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

ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993525) has the molecular formula C17H29F3N4O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993525
Molecular FormulaC17H29F3N4O2
Molecular Weight378.44 g/mol
Exact Mass378.22
IUPAC Nameethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H29F3N4O2/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)
InChIKeyQEDHKXPNKXDERY-UHFFFAOYSA-N
XLogP1.86
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848609
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848610
ethyl (3S)-1-[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848624
ethyl (3S)-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109848646
ethyl (3S)-1-[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848678
ethyl (3S)-1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109848704
ethyl (3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848847
ethyl (3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848875
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109849103
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109849104
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993316
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993317

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?
The IUPAC name of ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate (CID 110993525) is ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is QEDHKXPNKXDERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4O2/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).
What are the key properties of ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 1.86, 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 is sourced from PubChem (CID 110993525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).