(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate

C15H19N3O5 — CID 7761533

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCCCC1
InChIInChI=1S/C15H19N3O5/c1-16-13-6-5-11(18(21)22)9-12(13)15(20)23-10-14(19)17-7-3-2-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyIHJNWCVEBAATDB-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.81
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate

(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate (PubChem CID 7761533) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
PubChem CID7761533
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCCCC1
InChIInChI=1S/C15H19N3O5/c1-16-13-6-5-11(18(21)22)9-12(13)15(20)23-10-14(19)17-7-3-2-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyIHJNWCVEBAATDB-UHFFFAOYSA-N
XLogP1.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.81
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

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7761524
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752227
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate
CID 71891254
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate (CID 7761533) is (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate?
The InChIKey is IHJNWCVEBAATDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-16-13-6-5-11(18(21)22)9-12(13)15(20)23-10-14(19)17-7-3-2-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate?
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate has a molecular weight of 321.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7761533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).