5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid

C17H21N3O7 — CID 4739751

IUPAC5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21N3O7/c21-15(2-1-3-17(23)24)18-8-10-19(11-9-18)16(22)12-27-14-6-4-13(5-7-14)20(25)26/h4-7H,1-3,8-12H2,(H,23,24)
InChIKeyJSNQWJGQUAQLNF-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.90
Rot. Bonds8

About 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 4739751) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID4739751
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21N3O7/c21-15(2-1-3-17(23)24)18-8-10-19(11-9-18)16(22)12-27-14-6-4-13(5-7-14)20(25)26/h4-7H,1-3,8-12H2,(H,23,24)
InChIKeyJSNQWJGQUAQLNF-UHFFFAOYSA-N
XLogP0.90
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
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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Related Compounds

4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
CID 4739754
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984340
2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013540
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid
CID 57140062

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid (CID 4739751) is 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is JSNQWJGQUAQLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c21-15(2-1-3-17(23)24)18-8-10-19(11-9-18)16(22)12-27-14-6-4-13(5-7-14)20(25)26/h4-7H,1-3,8-12H2,(H,23,24).
What are the key properties of 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid?
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 379.37 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 4739751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).