[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C19H25N3O6 — CID 46812419

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N3O6/c1-19(2,3)18(25)21-10-8-13(9-11-21)17(24)28-12-16(23)20-14-6-4-5-7-15(14)22(26)27/h4-7,13H,8-12H2,1-3H3,(H,20,23)
InChIKeyKVGFNUJUUMFVRF-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.36
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 46812419) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID46812419
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N3O6/c1-19(2,3)18(25)21-10-8-13(9-11-21)17(24)28-12-16(23)20-14-6-4-5-7-15(14)22(26)27/h4-7,13H,8-12H2,1-3H3,(H,20,23)
InChIKeyKVGFNUJUUMFVRF-UHFFFAOYSA-N
XLogP2.36
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.36
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

1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
CID 9278907
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
[2-oxo-2-(phenylcarbamoylamino)ethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059242
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807700
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711582
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711351
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065578
1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
CID 46826973

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 46812419) is [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is KVGFNUJUUMFVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-19(2,3)18(25)21-10-8-13(9-11-21)17(24)28-12-16(23)20-14-6-4-5-7-15(14)22(26)27/h4-7,13H,8-12H2,1-3H3,(H,20,23).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 46812419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).