2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid

C17H20N2O5 — CID 5309778

IUPAC2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)O)c3C2=O)CC1
InChIInChI=1S/C17H20N2O5/c1-2-24-17(23)18-8-6-12(7-9-18)19-10-11-4-3-5-13(16(21)22)14(11)15(19)20/h3-5,12H,2,6-10H2,1H3,(H,21,22)
InChIKeyVQXDILZGKAHVAP-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.96
Rot. Bonds3

About 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid

2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 5309778) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID5309778
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)O)c3C2=O)CC1
InChIInChI=1S/C17H20N2O5/c1-2-24-17(23)18-8-6-12(7-9-18)19-10-11-4-3-5-13(16(21)22)14(11)15(19)20/h3-5,12H,2,6-10H2,1H3,(H,21,22)
InChIKeyVQXDILZGKAHVAP-UHFFFAOYSA-N
XLogP1.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5308089
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-({[1-(Ethoxycarbonyl)-4-piperidinyl]amino}carbonyl)benzoic acid
CID 2812260
3-Benzyl-3-hydroxy-2-(3-morpholin-4-ylpropyl)isoindolin-1-one
CID 623769
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
2-(2-Methoxyethyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 2208969

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid (CID 5309778) is 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)O)c3C2=O)CC1.
What is the InChIKey of 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is VQXDILZGKAHVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-2-24-17(23)18-8-6-12(7-9-18)19-10-11-4-3-5-13(16(21)22)14(11)15(19)20/h3-5,12H,2,6-10H2,1H3,(H,21,22).
What are the key properties of 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 5309778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).