2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid

C15H19NO7 — CID 57361139

IUPAC2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid
SMILESCCOC(CC)(c1cccnc1)C(OC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C15H19NO7/c1-4-14(22-5-2,11-7-6-8-16-9-11)15(12(18)19,13(20)21)23-10(3)17/h6-9H,4-5H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyBZMQNSYKUNFVNJ-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.19
Rot. Bonds8

About 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid

2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid (PubChem CID 57361139) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid
PubChem CID57361139
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid
SMILESCCOC(CC)(c1cccnc1)C(OC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C15H19NO7/c1-4-14(22-5-2,11-7-6-8-16-9-11)15(12(18)19,13(20)21)23-10(3)17/h6-9H,4-5H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyBZMQNSYKUNFVNJ-UHFFFAOYSA-N
XLogP1.19
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-pyridin-3-ylbutan-2-amine
CID 93358668
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
CID 70347165
2,2-diethoxy-2-pyridin-3-ylethanamine
CID 10987537
[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate
CID 46242247
triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
CID 6710382
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173
3-hydroxy-3-methyl-2-phenyl-2-pyridin-3-ylpentanoic acid
CID 68961783
2-pyridin-3-yl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 114992470
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
ethyl 3-methyl-4-(4-methylphenyl)-3-pyridin-3-ylbutanoate
CID 18624181

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid?
The IUPAC name of 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid (CID 57361139) is 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid.
What is the SMILES notation for 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid?
The canonical SMILES for 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid is CCOC(CC)(c1cccnc1)C(OC(C)=O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid?
The InChIKey is BZMQNSYKUNFVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7/c1-4-14(22-5-2,11-7-6-8-16-9-11)15(12(18)19,13(20)21)23-10(3)17/h6-9H,4-5H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid?
2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid has a molecular weight of 325.32 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid is sourced from PubChem (CID 57361139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).