1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

C13H17NO3S — CID 79364426

IUPAC1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccsc1C(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C13H17NO3S/c1-3-9-5-7-18-11(9)12(15)14-6-4-10(8(14)2)13(16)17/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGPPITNLGMKCWIL-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.25
Rot. Bonds3

About 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79364426) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79364426
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccsc1C(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C13H17NO3S/c1-3-9-5-7-18-11(9)12(15)14-6-4-10(8(14)2)13(16)17/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGPPITNLGMKCWIL-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3-ethylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 66264413
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
1-(3-ethylthiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083600
(4R)-3-(3-ethylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61389230
1-(4-ethyl-5-propylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372038
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636453
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 79364296
1-(3-ethylthiophene-2-carbonyl)piperidine-2-carbonitrile
CID 79975737
1-[(4-ethylphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377613
6-(3-ethylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175481
(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
CID 79974966

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79364426) is 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is CCc1ccsc1C(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GPPITNLGMKCWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-9-5-7-18-11(9)12(15)14-6-4-10(8(14)2)13(16)17/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).