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

C16H18ClN3O7 — CID 7718450

IUPACethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H18ClN3O7/c1-2-26-16(23)19-7-5-18(6-8-19)14(21)10-27-15(22)12-4-3-11(20(24)25)9-13(12)17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyVHGRJIRIFRARPT-UHFFFAOYSA-N
MW399.79 g/mol
LogP1.71
Rot. Bonds5

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

ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate (PubChem CID 7718450) has the molecular formula C16H18ClN3O7 and a molecular weight of 399.79 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
PubChem CID7718450
Molecular FormulaC16H18ClN3O7
Molecular Weight399.79 g/mol
Exact Mass399.08
IUPAC Nameethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H18ClN3O7/c1-2-26-16(23)19-7-5-18(6-8-19)14(21)10-27-15(22)12-4-3-11(20(24)25)9-13(12)17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyVHGRJIRIFRARPT-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'}

Analyze ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
[2-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2405113
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 3630435
[2-(2-Methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2405108
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 24979047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate (CID 7718450) is ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
The InChIKey is VHGRJIRIFRARPT-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)12-4-3-11(20(24)25)9-13(12)17/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chloro-4-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-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 7718450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).