1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid

C15H21NO3S — CID 119355635

IUPAC1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(CCCC(=O)N2CCCC2C(=O)O)c(C)s1
InChIInChI=1S/C15H21NO3S/c1-10-9-12(11(2)20-10)5-3-7-14(17)16-8-4-6-13(16)15(18)19/h9,13H,3-8H2,1-2H3,(H,18,19)
InChIKeySBKXLKHOHFXYIL-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid

1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355635) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355635
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(CCCC(=O)N2CCCC2C(=O)O)c(C)s1
InChIInChI=1S/C15H21NO3S/c1-10-9-12(11(2)20-10)5-3-7-14(17)16-8-4-6-13(16)15(18)19/h9,13H,3-8H2,1-2H3,(H,18,19)
InChIKeySBKXLKHOHFXYIL-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119648458
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
CID 160598111
CID 160598111
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2R)-1-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119370651
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-[5-(4-methylphenyl)pentanoyl]piperidine-2-carboxylic acid
CID 119176003
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid (CID 119355635) is 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid is Cc1cc(CCCC(=O)N2CCCC2C(=O)O)c(C)s1.
What is the InChIKey of 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SBKXLKHOHFXYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-9-12(11(2)20-10)5-3-7-14(17)16-8-4-6-13(16)15(18)19/h9,13H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid?
1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).