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

C22H26N2O4 — CID 5307567

IUPACethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NC3CCCc4ccccc43)c(=O)c2=O)CC1
InChIInChI=1S/C22H26N2O4/c1-2-28-22(27)15-10-12-24(13-11-15)19-18(20(25)21(19)26)23-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15,17,23H,2,5,7,9-13H2,1H3
InChIKeyVUNCBPWBGIKWBS-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 5307567) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID5307567
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NC3CCCc4ccccc43)c(=O)c2=O)CC1
InChIInChI=1S/C22H26N2O4/c1-2-28-22(27)15-10-12-24(13-11-15)19-18(20(25)21(19)26)23-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15,17,23H,2,5,7,9-13H2,1H3
InChIKeyVUNCBPWBGIKWBS-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

Ethyl 1-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3237256
Ethyl 1-(2-{[3-(4-benzylpiperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 3243670
Ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 5307367
Ethyl 1-{2-[(3,4-dimethylphenyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 16193873
Ethyl 1-(2-{[(4-fluorophenyl)methyl]amino}-3,4-dioxocyclobut-1-EN-1-YL)piperidine-4-carboxylate
CID 46257945
1-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 5308510
Ethyl 1-{3,4-dioxo-2-[(3-phenylpropyl)amino]cyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 46257939
Ethyl 1-{3,4-dioxo-2-[(1-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 20873672
Ethyl 1-{2-[(diphenylmethyl)amino]-3,4-dioxocyclobut-1-EN-1-YL}piperidine-4-carboxylate
CID 20873682
Ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 20873690
Ethyl 1-{2-[(diphenylmethyl)amino]-3,4-dioxocyclobut-1-EN-1-YL}piperidine-3-carboxylate
CID 20880708
Ethyl 1-(2-{[2-(4-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 46257942

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate (CID 5307567) is ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NC3CCCc4ccccc43)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is VUNCBPWBGIKWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-28-22(27)15-10-12-24(13-11-15)19-18(20(25)21(19)26)23-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15,17,23H,2,5,7,9-13H2,1H3.
What are the key properties of ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.55, 5 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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5307567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).