methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate

C13H17NO5S — CID 81259237

IUPACmethyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cccc(O)c2)CC1C
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-12(9)13(16)19-2)20(17,18)11-5-3-4-10(15)6-11/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyNLHKRBXTPUANLP-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.82
Rot. Bonds3

About methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate

methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate (PubChem CID 81259237) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate
PubChem CID81259237
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cccc(O)c2)CC1C
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-12(9)13(16)19-2)20(17,18)11-5-3-4-10(15)6-11/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyNLHKRBXTPUANLP-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106670534
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
CID 114538277
(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104117
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
methyl 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-3-carboxylate
CID 103847983
1-(3-hydroxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258512
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylate
CID 103354633
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
4-(3-hydroxyphenyl)sulfonylpiperazine-1-carboxylic acid
CID 18473250

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate (CID 81259237) is methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(S(=O)(=O)c2cccc(O)c2)CC1C.
What is the InChIKey of methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate?
The InChIKey is NLHKRBXTPUANLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-7-14(8-12(9)13(16)19-2)20(17,18)11-5-3-4-10(15)6-11/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate?
methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 81259237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).