2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid

C14H19NO4 — CID 113360415

IUPAC2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
SMILESCCCC(Cc1ccncc1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-7-14(12(16)17,13(18)19-4-2)10-11-5-8-15-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,16,17)
InChIKeyWQRRUQHHTIORDM-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.06
Rot. Bonds7

About 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid

2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid (PubChem CID 113360415) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
PubChem CID113360415
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
SMILESCCCC(Cc1ccncc1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-7-14(12(16)17,13(18)19-4-2)10-11-5-8-15-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,16,17)
InChIKeyWQRRUQHHTIORDM-UHFFFAOYSA-N
XLogP2.06
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid (CID 113360415) is 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid is CCCC(Cc1ccncc1)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid?
The InChIKey is WQRRUQHHTIORDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-7-14(12(16)17,13(18)19-4-2)10-11-5-8-15-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid?
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid is sourced from PubChem (CID 113360415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).