1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H21NO4S — CID 106982909

IUPAC1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(C(C)C)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)15(14(17)18)8-9-16(10-15)21(19,20)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyQFGIKHCIQCQBQB-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982909) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982909
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(C(C)C)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)15(14(17)18)8-9-16(10-15)21(19,20)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyQFGIKHCIQCQBQB-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982946
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982941
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(2R)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118624689
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid
CID 138453425
4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 20511849
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3540254

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982909) is 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(C(C)C)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QFGIKHCIQCQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)15(14(17)18)8-9-16(10-15)21(19,20)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).