methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C13H16FNO4S — CID 47305546

IUPACmethyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C13H16FNO4S/c1-9-7-11(14)3-4-12(9)20(17,18)15-6-5-10(8-15)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyIQJZIKPRDPDRKS-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.32
Rot. Bonds3

About methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 47305546) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID47305546
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namemethyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C13H16FNO4S/c1-9-7-11(14)3-4-12(9)20(17,18)15-6-5-10(8-15)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyIQJZIKPRDPDRKS-UHFFFAOYSA-N
XLogP1.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 114507294
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
3-(cyclopropylmethoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 121197715
methyl 1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylate
CID 78918761
1-(4-fluoro-2-methylphenyl)sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 110349374
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
4-fluoro-N-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 35400886

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 47305546) is methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2C)C1.
What is the InChIKey of methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is IQJZIKPRDPDRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-7-11(14)3-4-12(9)20(17,18)15-6-5-10(8-15)13(16)19-2/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 47305546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).