(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate

C16H21N3O5 — CID 7257339

IUPAC(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-17(2)13-7-6-12(10-14(13)19(22)23)16(21)24-11-15(20)18-8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyUFFKIMWYLSIWSG-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.83
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate

(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257339) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7257339
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-17(2)13-7-6-12(10-14(13)19(22)23)16(21)24-11-15(20)18-8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyUFFKIMWYLSIWSG-UHFFFAOYSA-N
XLogP1.83
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.83
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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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650568
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257342
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate (CID 7257339) is (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is UFFKIMWYLSIWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-17(2)13-7-6-12(10-14(13)19(22)23)16(21)24-11-15(20)18-8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate?
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 335.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).