2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid

C9H11NO4 — CID 11593610

IUPAC2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid
SMILESCOC(=O)N1C=CC(CC(=O)O)C=C1
InChIInChI=1S/C9H11NO4/c1-14-9(13)10-4-2-7(3-5-10)6-8(11)12/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyMLINETVNVBNTJF-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.19
Rot. Bonds2

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

2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid (PubChem CID 11593610) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid
PubChem CID11593610
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid
SMILESCOC(=O)N1C=CC(CC(=O)O)C=C1
InChIInChI=1S/C9H11NO4/c1-14-9(13)10-4-2-7(3-5-10)6-8(11)12/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyMLINETVNVBNTJF-UHFFFAOYSA-N
XLogP1.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 13122726
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 15525620
2-(1-acetyl-4H-pyridin-4-yl)acetic acid
CID 101540814
2-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 101482130
methyl 4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
CID 14918496
dimethyl 4H-pyridine-1,4-dicarboxylate
CID 67108060
4-ethoxycarbonyl-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 141390498
1-methoxycarbonyl-4H-pyridine-3-carboxylic acid
CID 148549742
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
CID 11536029
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-trimethylsilylacetic acid
CID 11536332
2-(1-methoxycarbonyl-4H-pyridin-4-yl)butanoic acid
CID 11550352
2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid
CID 11550571

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid?
The IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid (CID 11593610) is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid is COC(=O)N1C=CC(CC(=O)O)C=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid?
The InChIKey is MLINETVNVBNTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-9(13)10-4-2-7(3-5-10)6-8(11)12/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid?
2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid has a molecular weight of 197.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid is sourced from PubChem (CID 11593610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).