ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate

C15H25F3N4O3 — CID 49134928

IUPACethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H25F3N4O3/c1-2-25-14(24)22-7-4-11(5-8-22)19-13(23)20-12-3-6-21(9-12)10-15(16,17)18/h11-12H,2-10H2,1H3,(H2,19,20,23)
InChIKeyZSLVSBAXEVDKHX-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.54
Rot. Bonds4

About ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate

ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 49134928) has the molecular formula C15H25F3N4O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID49134928
Molecular FormulaC15H25F3N4O3
Molecular Weight366.38 g/mol
Exact Mass366.19
IUPAC Nameethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H25F3N4O3/c1-2-25-14(24)22-7-4-11(5-8-22)19-13(23)20-12-3-6-21(9-12)10-15(16,17)18/h11-12H,2-10H2,1H3,(H2,19,20,23)
InChIKeyZSLVSBAXEVDKHX-UHFFFAOYSA-N
XLogP1.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate (CID 49134928) is ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)NC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is ZSLVSBAXEVDKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O3/c1-2-25-14(24)22-7-4-11(5-8-22)19-13(23)20-12-3-6-21(9-12)10-15(16,17)18/h11-12H,2-10H2,1H3,(H2,19,20,23).
What are the key properties of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 49134928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).