2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid

C13H17NO4 — CID 11615777

IUPAC2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
SMILESC=CC1=CC(C(C)(C)C(=O)O)C=CN1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-5-10-8-9(13(2,3)11(15)16)6-7-14(10)12(17)18-4/h5-9H,1H2,2-4H3,(H,15,16)
InChIKeyLIIZGMPIBZFHCM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.38
Rot. Bonds3

About 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid

2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid (PubChem CID 11615777) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
PubChem CID11615777
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
SMILESC=CC1=CC(C(C)(C)C(=O)O)C=CN1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-5-10-8-9(13(2,3)11(15)16)6-7-14(10)12(17)18-4/h5-9H,1H2,2-4H3,(H,15,16)
InChIKeyLIIZGMPIBZFHCM-UHFFFAOYSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 15525620
2-methyl-2-[(6Z)-1-methyl-6-prop-2-enylidene-3-pyridinyl]propanoic acid
CID 155349476
2-(1-methoxycarbonyl-2-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 11579588

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid (CID 11615777) is 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid is C=CC1=CC(C(C)(C)C(=O)O)C=CN1C(=O)OC.
What is the InChIKey of 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The InChIKey is LIIZGMPIBZFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-10-8-9(13(2,3)11(15)16)6-7-14(10)12(17)18-4/h5-9H,1H2,2-4H3,(H,15,16).
What are the key properties of 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenyl-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 11615777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).