ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate

C13H13F3N2O3 — CID 138740475

IUPACethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C13H13F3N2O3/c1-2-21-12(20)8-5-11(19)18(7-8)9-3-4-10(17-6-9)13(14,15)16/h3-4,6,8H,2,5,7H2,1H3
InChIKeyKDSYEPAZOWNONU-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.02
Rot. Bonds3

About ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate

ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate (PubChem CID 138740475) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
PubChem CID138740475
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C13H13F3N2O3/c1-2-21-12(20)8-5-11(19)18(7-8)9-3-4-10(17-6-9)13(14,15)16/h3-4,6,8H,2,5,7H2,1H3
InChIKeyKDSYEPAZOWNONU-UHFFFAOYSA-N
XLogP2.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate (CID 138740475) is ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CC(=O)N(c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
The InChIKey is KDSYEPAZOWNONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-21-12(20)8-5-11(19)18(7-8)9-3-4-10(17-6-9)13(14,15)16/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 138740475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).