ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate

C18H20N2O4 — CID 3467642

IUPACethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(-c3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C18H20N2O4/c1-2-24-18(23)20-10-8-13(9-11-20)19-15-14(16(21)17(15)22)12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3
InChIKeyNOPSJSXKAWLTQB-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate

ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate (PubChem CID 3467642) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate
PubChem CID3467642
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(-c3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C18H20N2O4/c1-2-24-18(23)20-10-8-13(9-11-20)19-15-14(16(21)17(15)22)12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3
InChIKeyNOPSJSXKAWLTQB-UHFFFAOYSA-N
XLogP1.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate (CID 3467642) is ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(-c3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is NOPSJSXKAWLTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-24-18(23)20-10-8-13(9-11-20)19-15-14(16(21)17(15)22)12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 3467642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).