methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate

C13H12F3NO3S — CID 168695303

IUPACmethyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO3S/c1-20-12(19)8-5-11(18)17(7-8)9-3-2-4-10(6-9)21-13(14,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyBHDWCRQKDDHBCO-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.82
Rot. Bonds3

About methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate

methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 168695303) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID168695303
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Namemethyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO3S/c1-20-12(19)8-5-11(18)17(7-8)9-3-2-4-10(6-9)21-13(14,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyBHDWCRQKDDHBCO-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168689839
methyl 1-[3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693233
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
S-[[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668864
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692932
methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate
CID 86573970
methyl 5-oxo-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-3-carboxylate
CID 168695288
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate (CID 168695303) is methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(SC(F)(F)F)c2)C1.
What is the InChIKey of methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is BHDWCRQKDDHBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-20-12(19)8-5-11(18)17(7-8)9-3-2-4-10(6-9)21-13(14,15)16/h2-4,6,8H,5,7H2,1H3.
What are the key properties of methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 168695303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).