ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate

C15H19N3O6 — CID 974923

IUPACethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O6/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-24-13-5-3-12(4-6-13)18(21)22/h3-6H,2,7-11H2,1H3
InChIKeyAEJAVXGKESTPNP-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.27
Rot. Bonds5

About ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 974923) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate
PubChem CID974923
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O6/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-24-13-5-3-12(4-6-13)18(21)22/h3-6H,2,7-11H2,1H3
InChIKeyAEJAVXGKESTPNP-UHFFFAOYSA-N
XLogP1.27
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate (CID 974923) is ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is AEJAVXGKESTPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-24-13-5-3-12(4-6-13)18(21)22/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-nitrophenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 974923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).