2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid

C13H17NO4 — CID 113360372

IUPAC2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
SMILESCCOC(=O)C(C)(CCc1ccncc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-18-12(17)13(2,11(15)16)7-4-10-5-8-14-9-6-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyPZAHDJRQPCESPB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.67
Rot. Bonds6

About 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid

2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid (PubChem CID 113360372) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
PubChem CID113360372
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
SMILESCCOC(=O)C(C)(CCc1ccncc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-18-12(17)13(2,11(15)16)7-4-10-5-8-14-9-6-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyPZAHDJRQPCESPB-UHFFFAOYSA-N
XLogP1.67
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
CID 71765933
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
CID 54209145
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid (CID 113360372) is 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid is CCOC(=O)C(C)(CCc1ccncc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid?
The InChIKey is PZAHDJRQPCESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-12(17)13(2,11(15)16)7-4-10-5-8-14-9-6-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid?
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 113360372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).