4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C11H17NO4 — CID 67133862

IUPAC4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)CCC1=CCN(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-2-16-10(13)4-3-9-5-7-12(8-6-9)11(14)15/h5H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyOUKNEHGUOXVMNE-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.64
Rot. Bonds4

About 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67133862) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67133862
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)CCC1=CCN(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-2-16-10(13)4-3-9-5-7-12(8-6-9)11(14)15/h5H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyOUKNEHGUOXVMNE-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 166757799
methyl 4-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15565780
ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 12674338
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
ethyl 4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 13067814
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
CID 117125761
3-(dimethylamino)-1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 70672334
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
ethyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12582758
ethyl 1-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 3304100

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67133862) is 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)CCC1=CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is OUKNEHGUOXVMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-16-10(13)4-3-9-5-7-12(8-6-9)11(14)15/h5H,2-4,6-8H2,1H3,(H,14,15).
What are the key properties of 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67133862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).