ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate

C20H26N2O4 — CID 2945555

IUPACethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1
InChIInChI=1S/C20H26N2O4/c1-4-26-20(25)15-6-5-9-21(12-15)17-11-18(23)22(19(17)24)16-8-7-13(2)14(3)10-16/h7-8,10,15,17H,4-6,9,11-12H2,1-3H3
InChIKeyGPLKVXDMPZFCQV-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.21
Rot. Bonds4

About ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate

ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 2945555) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID2945555
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1
InChIInChI=1S/C20H26N2O4/c1-4-26-20(25)15-6-5-9-21(12-15)17-11-18(23)22(19(17)24)16-8-7-13(2)14(3)10-16/h7-8,10,15,17H,4-6,9,11-12H2,1-3H3
InChIKeyGPLKVXDMPZFCQV-UHFFFAOYSA-N
XLogP2.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 2945555) is ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1.
What is the InChIKey of ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is GPLKVXDMPZFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-26-20(25)15-6-5-9-21(12-15)17-11-18(23)22(19(17)24)16-8-7-13(2)14(3)10-16/h7-8,10,15,17H,4-6,9,11-12H2,1-3H3.
What are the key properties of ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 2945555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).