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

C21H26N2O4 — CID 46257939

IUPACethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCCc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C21H26N2O4/c1-2-27-21(26)16-10-13-23(14-11-16)18-17(19(24)20(18)25)22-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,22H,2,6,9-14H2,1H3
InChIKeyTZEDCTQUXKKBNQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.11
Rot. Bonds8

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

ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 46257939) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID46257939
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCCc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C21H26N2O4/c1-2-27-21(26)16-10-13-23(14-11-16)18-17(19(24)20(18)25)22-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,22H,2,6,9-14H2,1H3
InChIKeyTZEDCTQUXKKBNQ-UHFFFAOYSA-N
XLogP2.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[2-[[4-(butylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 9550498
Ethyl 1-(2-{[2-(4-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16194071
Ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16193832
Ethyl 1-{3,4-dioxo-2-[(2-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 16193934
Ethyl 1-[3,4-dioxo-2-({4-[(propylamino)carbonyl]benzyl}amino)cyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3235674
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 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate
CID 3467642
Ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 5307367
Ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate
CID 5307567
Ethyl 1-[2-({2-[benzyl(methyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 5309102
Ethyl 1-[2-({3-[benzyl(methyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 3245158

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate (CID 46257939) is ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCCCc3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is TZEDCTQUXKKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-27-21(26)16-10-13-23(14-11-16)18-17(19(24)20(18)25)22-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,22H,2,6,9-14H2,1H3.
What are the key properties of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.11, 8 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-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46257939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).