methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate

C13H16FNO5S — CID 103916501

IUPACmethyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C13H16FNO5S/c1-20-13(17)11-3-2-10(14)6-12(11)21(18,19)15-5-4-9(7-15)8-16/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyJXHSWJGUTYMGIA-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.62
Rot. Bonds4

About methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 103916501) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID103916501
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Namemethyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C13H16FNO5S/c1-20-13(17)11-3-2-10(14)6-12(11)21(18,19)15-5-4-9(7-15)8-16/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyJXHSWJGUTYMGIA-UHFFFAOYSA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692
methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119971509
methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 103833514
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate
CID 98753988

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 103916501) is methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is JXHSWJGUTYMGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-20-13(17)11-3-2-10(14)6-12(11)21(18,19)15-5-4-9(7-15)8-16/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 317.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 103916501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).