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

C13H19NO4 — CID 101173913

IUPAC2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid
SMILESCOC(=O)N1C=CC(C(C(=O)O)C(C)(C)C)C=C1
InChIInChI=1S/C13H19NO4/c1-13(2,3)10(11(15)16)9-5-7-14(8-6-9)12(17)18-4/h5-10H,1-4H3,(H,15,16)
InChIKeyNHTFUTWXZLDJLA-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.46
Rot. Bonds2

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

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid (PubChem CID 101173913) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid
PubChem CID101173913
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid
SMILESCOC(=O)N1C=CC(C(C(=O)O)C(C)(C)C)C=C1
InChIInChI=1S/C13H19NO4/c1-13(2,3)10(11(15)16)9-5-7-14(8-6-9)12(17)18-4/h5-10H,1-4H3,(H,15,16)
InChIKeyNHTFUTWXZLDJLA-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid (CID 101173913) is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid is COC(=O)N1C=CC(C(C(=O)O)C(C)(C)C)C=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid?
The InChIKey is NHTFUTWXZLDJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)10(11(15)16)9-5-7-14(8-6-9)12(17)18-4/h5-10H,1-4H3,(H,15,16).
What are the key properties of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid?
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.46, 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 101173913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).