ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate

C16H20FN3O5 — CID 27997902

IUPACethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C16H20FN3O5/c1-2-24-16(23)20-7-5-19(6-8-20)14(21)10-25-15(22)12-4-3-11(17)9-13(12)18/h3-4,9H,2,5-8,10,18H2,1H3
InChIKeyBFWYMKWCIZZZSM-UHFFFAOYSA-N
MW353.35 g/mol
LogP0.87
Rot. Bonds4

About ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate (PubChem CID 27997902) has the molecular formula C16H20FN3O5 and a molecular weight of 353.35 g/mol. Its IUPAC name is ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate
PubChem CID27997902
Molecular FormulaC16H20FN3O5
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C16H20FN3O5/c1-2-24-16(23)20-7-5-19(6-8-20)14(21)10-25-15(22)12-4-3-11(17)9-13(12)18/h3-4,9H,2,5-8,10,18H2,1H3
InChIKeyBFWYMKWCIZZZSM-UHFFFAOYSA-N
XLogP0.87
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 18230331
ethyl 4-[2-(2,4-dimethoxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7726293
ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7840448
ethyl 4-[2-(4-hydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7777030
ethyl 4-[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7871826
ethyl 4-[2-(1,5-dimethylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 30178904
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888926
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 35714241
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 65456589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate (CID 27997902) is ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(F)cc2N)CC1.
What is the InChIKey of ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The InChIKey is BFWYMKWCIZZZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O5/c1-2-24-16(23)20-7-5-19(6-8-20)14(21)10-25-15(22)12-4-3-11(17)9-13(12)18/h3-4,9H,2,5-8,10,18H2,1H3.
What are the key properties of ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 27997902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).