ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate

C20H22N2O5 — CID 25162418

IUPACethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O
InChIInChI=1S/C20H22N2O5/c1-3-9-22-18(24)15-6-5-14(12-16(15)19(22)25)17(23)21-10-7-13(8-11-21)20(26)27-4-2/h3,5-6,12-13H,1,4,7-11H2,2H3
InChIKeyKDOGLVQZGJNRQC-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.88
Rot. Bonds5

About ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate

ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate (PubChem CID 25162418) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate
PubChem CID25162418
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O
InChIInChI=1S/C20H22N2O5/c1-3-9-22-18(24)15-6-5-14(12-16(15)19(22)25)17(23)21-10-7-13(8-11-21)20(26)27-4-2/h3,5-6,12-13H,1,4,7-11H2,2H3
InChIKeyKDOGLVQZGJNRQC-UHFFFAOYSA-N
XLogP1.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate (CID 25162418) is ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate is C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O.
What is the InChIKey of ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate?
The InChIKey is KDOGLVQZGJNRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-9-22-18(24)15-6-5-14(12-16(15)19(22)25)17(23)21-10-7-13(8-11-21)20(26)27-4-2/h3,5-6,12-13H,1,4,7-11H2,2H3.
What are the key properties of ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 25162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).