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

C13H19NO4 — CID 11694510

IUPAC2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid
SMILESCOC(=O)N1C=CC(C(C(=O)O)C(C)C)C(C)=C1
InChIInChI=1S/C13H19NO4/c1-8(2)11(12(15)16)10-5-6-14(7-9(10)3)13(17)18-4/h5-8,10-11H,1-4H3,(H,15,16)
InChIKeyPVWSLUZVIIUBNR-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.46
Rot. Bonds3

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

2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid (PubChem CID 11694510) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid
PubChem CID11694510
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid
SMILESCOC(=O)N1C=CC(C(C(=O)O)C(C)C)C(C)=C1
InChIInChI=1S/C13H19NO4/c1-8(2)11(12(15)16)10-5-6-14(7-9(10)3)13(17)18-4/h5-8,10-11H,1-4H3,(H,15,16)
InChIKeyPVWSLUZVIIUBNR-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid (CID 11694510) is 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid is COC(=O)N1C=CC(C(C(=O)O)C(C)C)C(C)=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
The InChIKey is PVWSLUZVIIUBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)11(12(15)16)10-5-6-14(7-9(10)3)13(17)18-4/h5-8,10-11H,1-4H3,(H,15,16).
What are the key properties of 2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid?
2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.46, 3 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)-3-methylbutanoic acid is sourced from PubChem (CID 11694510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).