ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C19H21FN2O4 — CID 46257945

IUPACethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCc3ccc(F)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21FN2O4/c1-2-26-19(25)13-7-9-22(10-8-13)16-15(17(23)18(16)24)21-11-12-3-5-14(20)6-4-12/h3-6,13,21H,2,7-11H2,1H3
InChIKeyRQQPLPPFAYVDTL-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.81
Rot. Bonds6

About ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 46257945) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID46257945
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Nameethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCc3ccc(F)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21FN2O4/c1-2-26-19(25)13-7-9-22(10-8-13)16-15(17(23)18(16)24)21-11-12-3-5-14(20)6-4-12/h3-6,13,21H,2,7-11H2,1H3
InChIKeyRQQPLPPFAYVDTL-UHFFFAOYSA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[2-({4-[(sec-butylamino)carbonyl]benzyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3236429
1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxo-1-cyclobutenyl]-4-piperidinecarboxylic acid ethyl ester
CID 3237895
Ethyl 1-{2-[(4-{[(3-methylbutyl)amino]carbonyl}benzyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 3240817
Ethyl 1-[2-[[4-(butylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 9550498
Ethyl 4-{2-[(4-fluorobenzyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
CID 16193830
Ethyl 1-{3,4-dioxo-2-[(2-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 16193934
Ethyl 1-{2-[(4-{[benzyl(methyl)amino]carbonyl}benzyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 16194236
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 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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 46257945) is ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCc3ccc(F)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is RQQPLPPFAYVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-2-26-19(25)13-7-9-22(10-8-13)16-15(17(23)18(16)24)21-11-12-3-5-14(20)6-4-12/h3-6,13,21H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).