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(CC1)NC2=C(C(=O)C2=O)C3=CC=CC=C3
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
MW328.40 g/mol
LogP2.20
Rot. Bonds5

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 328.40 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 Weight328.40 g/mol
Exact Mass328.14
IUPAC Nameethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC1)NC2=C(C(=O)C2=O)C3=CC=CC=C3
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
XLogP2.20
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity555

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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(CC1)NC2=C(C(=O)C2=O)C3=CC=CC=C3.
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 328.40 g/mol, XLogP of 2.20, 5 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).