ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate

C16H19N3O6 — CID 108513134

IUPACethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19N3O6/c1-2-25-16(22)11-4-3-9-18(10-11)15(21)14(20)17-12-5-7-13(8-6-12)19(23)24/h5-8,11H,2-4,9-10H2,1H3,(H,17,20)
InChIKeyTZXQEZDBZQZXPH-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.34
Rot. Bonds4

About ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate

ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 108513134) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID108513134
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Nameethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19N3O6/c1-2-25-16(22)11-4-3-9-18(10-11)15(21)14(20)17-12-5-7-13(8-6-12)19(23)24/h5-8,11H,2-4,9-10H2,1H3,(H,17,20)
InChIKeyTZXQEZDBZQZXPH-UHFFFAOYSA-N
XLogP1.34
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542
ethyl 1-[2-(2,4-dimethoxyanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521872

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate (CID 108513134) is ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is TZXQEZDBZQZXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-2-25-16(22)11-4-3-9-18(10-11)15(21)14(20)17-12-5-7-13(8-6-12)19(23)24/h5-8,11H,2-4,9-10H2,1H3,(H,17,20).
What are the key properties of ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 108513134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).