ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate

C13H14ClF3N2O2 — CID 155892300

IUPACethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2cc(C(F)(F)F)ncc2Cl)N1
InChIInChI=1S/C13H14ClF3N2O2/c1-2-21-12(20)10-4-3-9(19-10)7-5-11(13(15,16)17)18-6-8(7)14/h5-6,9-10,19H,2-4H2,1H3
InChIKeyDNOOGOLOEHTICR-UHFFFAOYSA-N
MW322.71 g/mol
LogP3.11
Rot. Bonds3

About ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate

ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 155892300) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID155892300
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Nameethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2cc(C(F)(F)F)ncc2Cl)N1
InChIInChI=1S/C13H14ClF3N2O2/c1-2-21-12(20)10-4-3-9(19-10)7-5-11(13(15,16)17)18-6-8(7)14/h5-6,9-10,19H,2-4H2,1H3
InChIKeyDNOOGOLOEHTICR-UHFFFAOYSA-N
XLogP3.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate (CID 155892300) is ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCC(c2cc(C(F)(F)F)ncc2Cl)N1.
What is the InChIKey of ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is DNOOGOLOEHTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c1-2-21-12(20)10-4-3-9(19-10)7-5-11(13(15,16)17)18-6-8(7)14/h5-6,9-10,19H,2-4H2,1H3.
What are the key properties of ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate?
ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 322.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155892300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).