methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate

C14H18FNO5S — CID 166282028

IUPACmethyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1C[C@@H](F)[C@H](OC)C1
InChIInChI=1S/C14H18FNO5S/c1-20-13-8-16(7-12(13)15)22(18,19)9-10-5-3-4-6-11(10)14(17)21-2/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyPLLKSXVTXSRTQD-CHWSQXEVSA-N
MW331.37 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate

methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate (PubChem CID 166282028) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
PubChem CID166282028
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1C[C@@H](F)[C@H](OC)C1
InChIInChI=1S/C14H18FNO5S/c1-20-13-8-16(7-12(13)15)22(18,19)9-10-5-3-4-6-11(10)14(17)21-2/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyPLLKSXVTXSRTQD-CHWSQXEVSA-N
XLogP0.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

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[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
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methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
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methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
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methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675
methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate
CID 158762426
methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
CID 166614035
methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
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methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate (CID 166282028) is methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N1C[C@@H](F)[C@H](OC)C1.
What is the InChIKey of methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is PLLKSXVTXSRTQD-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-20-13-8-16(7-12(13)15)22(18,19)9-10-5-3-4-6-11(10)14(17)21-2/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate?
methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 331.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 166282028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).