2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid

C13H15NO3S — CID 79364503

IUPAC2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C=Cc1cccs1
InChIInChI=1S/C13H15NO3S/c1-9-11(13(16)17)6-7-14(9)12(15)5-4-10-3-2-8-18-10/h2-5,8-9,11H,6-7H2,1H3,(H,16,17)
InChIKeyLWTTUZVIDMOYAB-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.08
Rot. Bonds3

About 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid (PubChem CID 79364503) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
PubChem CID79364503
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C=Cc1cccs1
InChIInChI=1S/C13H15NO3S/c1-9-11(13(16)17)6-7-14(9)12(15)5-4-10-3-2-8-18-10/h2-5,8-9,11H,6-7H2,1H3,(H,16,17)
InChIKeyLWTTUZVIDMOYAB-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-methyl-1,3-thiazolidin-3-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 122331674
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 79363987
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 58610077
2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 79364296
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 71897647
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
(3R,6R)-6-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94197977
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 117054526
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid (CID 79364503) is 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C=Cc1cccs1.
What is the InChIKey of 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LWTTUZVIDMOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-11(13(16)17)6-7-14(9)12(15)5-4-10-3-2-8-18-10/h2-5,8-9,11H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).