1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid

C14H17NO5S — CID 63005902

IUPAC1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H17NO5S/c16-13(15-8-6-11(10-15)14(17)18)7-9-21(19,20)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18)
InChIKeyYLAGGXIQBCTRSQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.78
Rot. Bonds5

About 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid

1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63005902) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63005902
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H17NO5S/c16-13(15-8-6-11(10-15)14(17)18)7-9-21(19,20)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18)
InChIKeyYLAGGXIQBCTRSQ-UHFFFAOYSA-N
XLogP0.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354063
(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
CID 125130420
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
CID 110616578
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 63005902) is 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YLAGGXIQBCTRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(15-8-6-11(10-15)14(17)18)7-9-21(19,20)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18).
What are the key properties of 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63005902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).