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

C12H11F3N2O3 — CID 168695126

IUPACmethyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H11F3N2O3/c1-20-11(19)7-2-10(18)17(6-7)9-3-8(4-16-5-9)12(13,14)15/h3-5,7H,2,6H2,1H3
InChIKeyJSMJWCCIBYFHSL-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.63
Rot. Bonds2

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

methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate (PubChem CID 168695126) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
PubChem CID168695126
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namemethyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H11F3N2O3/c1-20-11(19)7-2-10(18)17(6-7)9-3-8(4-16-5-9)12(13,14)15/h3-5,7H,2,6H2,1H3
InChIKeyJSMJWCCIBYFHSL-UHFFFAOYSA-N
XLogP1.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695182
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168695124
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
4-ethenyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168686316
methyl (3R)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 125424343
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl 1-(6-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694749
5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-sulfonamide
CID 168719239
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 94068657
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate (CID 168695126) is methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cncc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
The InChIKey is JSMJWCCIBYFHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-11(19)7-2-10(18)17(6-7)9-3-8(4-16-5-9)12(13,14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate has a molecular weight of 288.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 168695126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).