methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate

C12H12F3NO4S — CID 78968691

IUPACmethyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C12H12F3NO4S/c1-20-12(17)7-2-3-16(6-7)21(18,19)11-9(14)4-8(13)5-10(11)15/h4-5,7H,2-3,6H2,1H3
InChIKeyZIMMEOZMOXZRFB-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.29
Rot. Bonds3

About methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 78968691) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID78968691
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C12H12F3NO4S/c1-20-12(17)7-2-3-16(6-7)21(18,19)11-9(14)4-8(13)5-10(11)15/h4-5,7H,2-3,6H2,1H3
InChIKeyZIMMEOZMOXZRFB-UHFFFAOYSA-N
XLogP1.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
methyl 1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylate
CID 78918761
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 1-(3-amino-5-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533410
3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 80668908
1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine
CID 55029986
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
(3R)-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962604
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 79032886
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate (CID 78968691) is methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1.
What is the InChIKey of methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is ZIMMEOZMOXZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-20-12(17)7-2-3-16(6-7)21(18,19)11-9(14)4-8(13)5-10(11)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 78968691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).