2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid

C12H17NO4 — CID 11630077

IUPAC2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid
SMILESCOC(=O)N1C=CC(C(C)(C)C(=O)O)C(C)=C1
InChIInChI=1S/C12H17NO4/c1-8-7-13(11(16)17-4)6-5-9(8)12(2,3)10(14)15/h5-7,9H,1-4H3,(H,14,15)
InChIKeyCLJXNIGHZJOPQF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.21
Rot. Bonds2

About 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid

2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid (PubChem CID 11630077) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid
PubChem CID11630077
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid
SMILESCOC(=O)N1C=CC(C(C)(C)C(=O)O)C(C)=C1
InChIInChI=1S/C12H17NO4/c1-8-7-13(11(16)17-4)6-5-9(8)12(2,3)10(14)15/h5-7,9H,1-4H3,(H,14,15)
InChIKeyCLJXNIGHZJOPQF-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 15525620
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid
CID 154709814
2-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 101482130
1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
CID 11514654
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
CID 11536029
2-(1-methoxycarbonyl-4H-pyridin-4-yl)butanoic acid
CID 11550352
2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid
CID 11550571
4-(2-carboxypropan-2-yl)-1-methoxycarbonyl-4H-pyridine-3-carboxylic acid
CID 11587094
2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid
CID 11615618
2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 11637396
2-(1-methoxycarbonyl-4H-pyridin-4-yl)propanoic acid
CID 11644169
methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 11673140

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid (CID 11630077) is 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid is COC(=O)N1C=CC(C(C)(C)C(=O)O)C(C)=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The InChIKey is CLJXNIGHZJOPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-7-13(11(16)17-4)6-5-9(8)12(2,3)10(14)15/h5-7,9H,1-4H3,(H,14,15).
What are the key properties of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 11630077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).