ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate

C16H18ClN3O7 — CID 7764962

IUPACethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H18ClN3O7/c1-2-26-16(23)19-7-5-18(6-8-19)14(21)10-27-15(22)11-3-4-12(17)13(9-11)20(24)25/h3-4,9H,2,5-8,10H2,1H3
InChIKeyCCVNOFFIAXLQCG-UHFFFAOYSA-N
MW399.79 g/mol
LogP1.71
Rot. Bonds5

About ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate (PubChem CID 7764962) has the molecular formula C16H18ClN3O7 and a molecular weight of 399.79 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
PubChem CID7764962
Molecular FormulaC16H18ClN3O7
Molecular Weight399.79 g/mol
Exact Mass399.08
IUPAC Nameethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H18ClN3O7/c1-2-26-16(23)19-7-5-18(6-8-19)14(21)10-27-15(22)11-3-4-12(17)13(9-11)20(24)25/h3-4,9H,2,5-8,10H2,1H3
InChIKeyCCVNOFFIAXLQCG-UHFFFAOYSA-N
XLogP1.71
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
ethyl 4-[2-(4-hydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7777030
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
ethyl 4-[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7871826
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate (CID 7764962) is ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The InChIKey is CCVNOFFIAXLQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O7/c1-2-26-16(23)19-7-5-18(6-8-19)14(21)10-27-15(22)11-3-4-12(17)13(9-11)20(24)25/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate has a molecular weight of 399.79 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 7764962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).