ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C19H21FN2O4 — CID 20873679

IUPACethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(Nc3ccc(C)c(F)c3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21FN2O4/c1-3-26-19(25)12-6-8-22(9-7-12)16-15(17(23)18(16)24)21-13-5-4-11(2)14(20)10-13/h4-5,10,12,21H,3,6-9H2,1-2H3
InChIKeyWITPJZDFHUHQPM-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.25
Rot. Bonds5

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

ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 20873679) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID20873679
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Nameethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(Nc3ccc(C)c(F)c3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21FN2O4/c1-3-26-19(25)12-6-8-22(9-7-12)16-15(17(23)18(16)24)21-13-5-4-11(2)14(20)10-13/h4-5,10,12,21H,3,6-9H2,1-2H3
InChIKeyWITPJZDFHUHQPM-UHFFFAOYSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.25
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-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 739948
ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 3240817
ethyl 1-(3-ethyl-4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143566802
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
ethyl 1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidine-4-carboxylate
CID 57457177
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
CID 55477689
ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18272318
ethyl 1-(2-fluoro-6-iodo-3-methoxyphenyl)piperidine-4-carboxylate
CID 153407770

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 20873679) is ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(Nc3ccc(C)c(F)c3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is WITPJZDFHUHQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-3-26-19(25)12-6-8-22(9-7-12)16-15(17(23)18(16)24)21-13-5-4-11(2)14(20)10-13/h4-5,10,12,21H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20873679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).