[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate

C16H19BrN2O5 — CID 7363353

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19BrN2O5/c1-10-4-3-5-11(2)18(10)15(20)9-24-16(21)12-6-7-13(17)14(8-12)19(22)23/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1
InChIKeyUVFQDYNAUXLLPT-GHMZBOCLSA-N
MW399.24 g/mol
LogP3.30
Rot. Bonds4

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 7363353) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID7363353
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19BrN2O5/c1-10-4-3-5-11(2)18(10)15(20)9-24-16(21)12-6-7-13(17)14(8-12)19(22)23/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1
InChIKeyUVFQDYNAUXLLPT-GHMZBOCLSA-N
XLogP3.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257342
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726132
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 8568938
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531086
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645173
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 7363353) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is UVFQDYNAUXLLPT-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-10-4-3-5-11(2)18(10)15(20)9-24-16(21)12-6-7-13(17)14(8-12)19(22)23/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 399.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7363353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).