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

C16H27F3N4O2 — CID 110993523

IUPACethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H27F3N4O2/c1-3-25-14(24)12-5-4-7-23(9-12)15(20-2)21-13-6-8-22(10-13)11-16(17,18)19/h12-13H,3-11H2,1-2H3,(H,20,21)
InChIKeySEAXODLYBFMLRL-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.47
Rot. Bonds4

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

ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993523) has the molecular formula C16H27F3N4O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993523
Molecular FormulaC16H27F3N4O2
Molecular Weight364.41 g/mol
Exact Mass364.21
IUPAC Nameethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H27F3N4O2/c1-3-25-14(24)12-5-4-7-23(9-12)15(20-2)21-13-6-8-22(10-13)11-16(17,18)19/h12-13H,3-11H2,1-2H3,(H,20,21)
InChIKeySEAXODLYBFMLRL-UHFFFAOYSA-N
XLogP1.47
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate (CID 110993523) is ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is SEAXODLYBFMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2/c1-3-25-14(24)12-5-4-7-23(9-12)15(20-2)21-13-6-8-22(10-13)11-16(17,18)19/h12-13H,3-11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).