ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate

C16H21N3O6 — CID 68642035

IUPACethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O6/c1-3-24-15(20)12-5-6-13(14(11-12)19(22)23)17-7-9-18(10-8-17)16(21)25-4-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyRIVKNADEQJGFGK-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate

ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate (PubChem CID 68642035) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
PubChem CID68642035
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nameethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O6/c1-3-24-15(20)12-5-6-13(14(11-12)19(22)23)17-7-9-18(10-8-17)16(21)25-4-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyRIVKNADEQJGFGK-UHFFFAOYSA-N
XLogP2.05
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.05
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-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
CID 15984433
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 43914684
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate (CID 68642035) is ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is RIVKNADEQJGFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-3-24-15(20)12-5-6-13(14(11-12)19(22)23)17-7-9-18(10-8-17)16(21)25-4-2/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68642035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).