[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C16H19BrClNO3 — CID 2350891

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H19BrClNO3/c1-10-4-3-5-11(2)19(10)15(20)9-22-16(21)13-8-12(17)6-7-14(13)18/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11+
InChIKeyBQYPIJZAVKQBTF-PHIMTYICSA-N
MW388.69 g/mol
LogP4.05
Rot. Bonds3

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2350891) has the molecular formula C16H19BrClNO3 and a molecular weight of 388.69 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID2350891
Molecular FormulaC16H19BrClNO3
Molecular Weight388.69 g/mol
Exact Mass387.02
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H19BrClNO3/c1-10-4-3-5-11(2)19(10)15(20)9-22-16(21)13-8-12(17)6-7-14(13)18/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11+
InChIKeyBQYPIJZAVKQBTF-PHIMTYICSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531086
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081176
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081155
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 35486897
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3558570
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 40950079
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917623
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 2350891) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is BQYPIJZAVKQBTF-PHIMTYICSA-N. The full InChI is InChI=1S/C16H19BrClNO3/c1-10-4-3-5-11(2)19(10)15(20)9-22-16(21)13-8-12(17)6-7-14(13)18/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 388.69 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2350891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).