2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid

C13H17NO4 — CID 142789302

IUPAC2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid
SMILESCCC(C)(CC(C(=O)O)C(=O)O)c1ccccn1
InChIInChI=1S/C13H17NO4/c1-3-13(2,10-6-4-5-7-14-10)8-9(11(15)16)12(17)18/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGVIHMEVOUVIGCT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds6

About 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid

2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid (PubChem CID 142789302) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid
PubChem CID142789302
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid
SMILESCCC(C)(CC(C(=O)O)C(=O)O)c1ccccn1
InChIInChI=1S/C13H17NO4/c1-3-13(2,10-6-4-5-7-14-10)8-9(11(15)16)12(17)18/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGVIHMEVOUVIGCT-UHFFFAOYSA-N
XLogP1.92
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid?
The IUPAC name of 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid (CID 142789302) is 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid.
What is the SMILES notation for 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid?
The canonical SMILES for 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid is CCC(C)(CC(C(=O)O)C(=O)O)c1ccccn1.
What is the InChIKey of 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid?
The InChIKey is GVIHMEVOUVIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-13(2,10-6-4-5-7-14-10)8-9(11(15)16)12(17)18/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid?
2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid has a molecular weight of 251.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid is sourced from PubChem (CID 142789302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).