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

C15H24F3N3O3 — CID 60606548

IUPACethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H24F3N3O3/c1-2-24-13(22)11-3-7-21(8-4-11)14(23)19-12-5-6-20(9-12)10-15(16,17)18/h11-12H,2-10H2,1H3,(H,19,23)
InChIKeyIWYDZHIZVJZFGB-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.61
Rot. Bonds4

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

ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 60606548) has the molecular formula C15H24F3N3O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
PubChem CID60606548
Molecular FormulaC15H24F3N3O3
Molecular Weight351.37 g/mol
Exact Mass351.18
IUPAC Nameethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H24F3N3O3/c1-2-24-13(22)11-3-7-21(8-4-11)14(23)19-12-5-6-20(9-12)10-15(16,17)18/h11-12H,2-10H2,1H3,(H,19,23)
InChIKeyIWYDZHIZVJZFGB-UHFFFAOYSA-N
XLogP1.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate (CID 60606548) is ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is IWYDZHIZVJZFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O3/c1-2-24-13(22)11-3-7-21(8-4-11)14(23)19-12-5-6-20(9-12)10-15(16,17)18/h11-12H,2-10H2,1H3,(H,19,23).
What are the key properties of ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate?
ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 60606548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).