ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate

C20H24N2O4 — CID 20873672

IUPACethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NC(C)c3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C20H24N2O4/c1-3-26-20(25)15-9-11-22(12-10-15)17-16(18(23)19(17)24)21-13(2)14-7-5-4-6-8-14/h4-8,13,15,21H,3,9-12H2,1-2H3
InChIKeyYCQWCZSKYUHQHI-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 20873672) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID20873672
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NC(C)c3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C20H24N2O4/c1-3-26-20(25)15-9-11-22(12-10-15)17-16(18(23)19(17)24)21-13(2)14-7-5-4-6-8-14/h4-8,13,15,21H,3,9-12H2,1-2H3
InChIKeyYCQWCZSKYUHQHI-UHFFFAOYSA-N
XLogP2.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate (CID 20873672) is ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NC(C)c3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is YCQWCZSKYUHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-26-20(25)15-9-11-22(12-10-15)17-16(18(23)19(17)24)21-13(2)14-7-5-4-6-8-14/h4-8,13,15,21H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,4-dioxo-2-(1-phenylethylamino)cyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20873672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).