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

C12H17NO4 — CID 11536029

IUPAC2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
SMILESCOC(=O)N1C=CC(C(C(=O)O)C(C)C)C=C1
InChIInChI=1S/C12H17NO4/c1-8(2)10(11(14)15)9-4-6-13(7-5-9)12(16)17-3/h4-10H,1-3H3,(H,14,15)
InChIKeyPPNMZUPWNXZBSR-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.07
Rot. Bonds3

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

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid (PubChem CID 11536029) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
PubChem CID11536029
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
SMILESCOC(=O)N1C=CC(C(C(=O)O)C(C)C)C=C1
InChIInChI=1S/C12H17NO4/c1-8(2)10(11(14)15)9-4-6-13(7-5-9)12(16)17-3/h4-10H,1-3H3,(H,14,15)
InChIKeyPPNMZUPWNXZBSR-UHFFFAOYSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic 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

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
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
2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid
CID 11593610
2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid
CID 11615618
2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 11630077
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-4H-pyridin-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid (CID 11536029) is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid is COC(=O)N1C=CC(C(C(=O)O)C(C)C)C=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
The InChIKey is PPNMZUPWNXZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(2)10(11(14)15)9-4-6-13(7-5-9)12(16)17-3/h4-10H,1-3H3,(H,14,15).
What are the key properties of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 2.07, 3 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)-3-methylbutanoic acid is sourced from PubChem (CID 11536029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).