3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

C12H18N2O4S — CID 55165191

IUPAC3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)c2cc[nH]c2)C1
InChIInChI=1S/C12H18N2O4S/c1-2-4-12(11(15)16)5-7-14(9-12)19(17,18)10-3-6-13-8-10/h3,6,8,13H,2,4-5,7,9H2,1H3,(H,15,16)
InChIKeyKKPCBXXPZBKTRC-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.28
Rot. Bonds5

About 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 55165191) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID55165191
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)c2cc[nH]c2)C1
InChIInChI=1S/C12H18N2O4S/c1-2-4-12(11(15)16)5-7-14(9-12)19(17,18)10-3-6-13-8-10/h3,6,8,13H,2,4-5,7,9H2,1H3,(H,15,16)
InChIKeyKKPCBXXPZBKTRC-UHFFFAOYSA-N
XLogP1.28
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
CID 63149283
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 82838688
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 97143108
(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 95017870
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one
CID 115276564
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-amine
CID 114267693
1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144942
3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 55167113

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid (CID 55165191) is 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)c2cc[nH]c2)C1.
What is the InChIKey of 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KKPCBXXPZBKTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-4-12(11(15)16)5-7-14(9-12)19(17,18)10-3-6-13-8-10/h3,6,8,13H,2,4-5,7,9H2,1H3,(H,15,16).
What are the key properties of 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).