3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid

C13H14N2O3 — CID 4961820

IUPAC3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(-n2c(C)cc(C=CC(=O)O)c2C)no1
InChIInChI=1S/C13H14N2O3/c1-8-6-11(4-5-13(16)17)10(3)15(8)12-7-9(2)18-14-12/h4-7H,1-3H3,(H,16,17)
InChIKeyKNWXGLFNPYEIDZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.49
Rot. Bonds3

About 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid

3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid (PubChem CID 4961820) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
PubChem CID4961820
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(-n2c(C)cc(C=CC(=O)O)c2C)no1
InChIInChI=1S/C13H14N2O3/c1-8-6-11(4-5-13(16)17)10(3)15(8)12-7-9(2)18-14-12/h4-7H,1-3H3,(H,16,17)
InChIKeyKNWXGLFNPYEIDZ-UHFFFAOYSA-N
XLogP2.49
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.49
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

2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
CID 43022303
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
CID 9185241
(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
CID 9211966
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669070
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 9384182
[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8647827
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18230620
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9488599
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 39368318
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769688
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166195501
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid (CID 4961820) is 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid is Cc1cc(-n2c(C)cc(C=CC(=O)O)c2C)no1.
What is the InChIKey of 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is KNWXGLFNPYEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-6-11(4-5-13(16)17)10(3)15(8)12-7-9(2)18-14-12/h4-7H,1-3H3,(H,16,17).
What are the key properties of 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 4961820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).