1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

C13H17NO5S — CID 81258397

IUPAC1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N2CCCC2(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-13(12(15)16)7-4-8-14(13)20(17,18)11-6-3-5-10(9-11)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyUJLHPITUXXUKTO-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.32
Rot. Bonds4

About 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 81258397) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID81258397
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N2CCCC2(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-13(12(15)16)7-4-8-14(13)20(17,18)11-6-3-5-10(9-11)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyUJLHPITUXXUKTO-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
1-(3-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 81264716
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
4,8-bis[(3-methoxyphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565045
9-(3-methoxyphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510515
4-methoxy-1-(3-methoxyphenyl)sulfonyl-4-phenylpiperidine
CID 163316787
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
4-(3-methoxyphenyl)sulfonyl-2-methylmorpholine-2-carboxamide
CID 118739873
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (CID 81258397) is 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is COc1cccc(S(=O)(=O)N2CCCC2(C)C(=O)O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is UJLHPITUXXUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(12(15)16)7-4-8-14(13)20(17,18)11-6-3-5-10(9-11)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81258397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).