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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Related Compounds

2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
CID 54209145
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783

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).