methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate

C13H17NO5S — CID 62916612

IUPACmethyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(O)C2)c1
InChIInChI=1S/C13H17NO5S/c1-9-3-4-10(13(16)19-2)7-12(9)20(17,18)14-6-5-11(15)8-14/h3-4,7,11,15H,5-6,8H2,1-2H3
InChIKeyWEBQWDOTQUNXDJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.54
Rot. Bonds3

About methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate

methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate (PubChem CID 62916612) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
PubChem CID62916612
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(O)C2)c1
InChIInChI=1S/C13H17NO5S/c1-9-3-4-10(13(16)19-2)7-12(9)20(17,18)14-6-5-11(15)8-14/h3-4,7,11,15H,5-6,8H2,1-2H3
InChIKeyWEBQWDOTQUNXDJ-UHFFFAOYSA-N
XLogP0.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
CID 76981309

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate (CID 62916612) is methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(O)C2)c1.
What is the InChIKey of methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
The InChIKey is WEBQWDOTQUNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-3-4-10(13(16)19-2)7-12(9)20(17,18)14-6-5-11(15)8-14/h3-4,7,11,15H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate has a molecular weight of 299.35 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate is sourced from PubChem (CID 62916612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).