methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate

C13H13F3N2O3 — CID 168693771

IUPACmethyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(C(F)(F)F)nc2C)C1
InChIInChI=1S/C13H13F3N2O3/c1-7-9(3-4-10(17-7)13(14,15)16)18-6-8(5-11(18)19)12(20)21-2/h3-4,8H,5-6H2,1-2H3
InChIKeyXLGJQOMAGPKBCY-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.93
Rot. Bonds2

About methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693771) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168693771
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Namemethyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(C(F)(F)F)nc2C)C1
InChIInChI=1S/C13H13F3N2O3/c1-7-9(3-4-10(17-7)13(14,15)16)18-6-8(5-11(18)19)12(20)21-2/h3-4,8H,5-6H2,1-2H3
InChIKeyXLGJQOMAGPKBCY-UHFFFAOYSA-N
XLogP1.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 94068657
methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
methyl 1-(6-bromo-2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693487
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879666
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694468

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate (CID 168693771) is methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(C(F)(F)F)nc2C)C1.
What is the InChIKey of methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XLGJQOMAGPKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-7-9(3-4-10(17-7)13(14,15)16)18-6-8(5-11(18)19)12(20)21-2/h3-4,8H,5-6H2,1-2H3.
What are the key properties of methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).