2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

C13H16N2O3S — CID 79363987

IUPAC2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C=CC(=O)N2CCC(C(=O)O)C2C)cs1
InChIInChI=1S/C13H16N2O3S/c1-8-11(13(17)18)5-6-15(8)12(16)4-3-10-7-19-9(2)14-10/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18)
InChIKeyDMGWSZKIZOBQTB-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.79
Rot. Bonds3

About 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 79363987) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID79363987
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C=CC(=O)N2CCC(C(=O)O)C2C)cs1
InChIInChI=1S/C13H16N2O3S/c1-8-11(13(17)18)5-6-15(8)12(16)4-3-10-7-19-9(2)14-10/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18)
InChIKeyDMGWSZKIZOBQTB-UHFFFAOYSA-N
XLogP1.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 114427083
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 79029117
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 126779801
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129410663
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
(4R)-N,N-diethyl-3-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 97462560
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 110887273
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 79363987) is 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is Cc1nc(C=CC(=O)N2CCC(C(=O)O)C2C)cs1.
What is the InChIKey of 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DMGWSZKIZOBQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-11(13(17)18)5-6-15(8)12(16)4-3-10-7-19-9(2)14-10/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).