[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate

C17H22BrNO4 — CID 7786386

IUPAC[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C17H22BrNO4/c1-10-5-4-6-11(2)19(10)16(21)12(3)23-17(22)14-9-13(18)7-8-15(14)20/h7-12,20H,4-6H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyHMCHBNMYUCFUIR-GRYCIOLGSA-N
MW384.27 g/mol
LogP3.49
Rot. Bonds3

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

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 7786386) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID7786386
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C17H22BrNO4/c1-10-5-4-6-11(2)19(10)16(21)12(3)23-17(22)14-9-13(18)7-8-15(14)20/h7-12,20H,4-6H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyHMCHBNMYUCFUIR-GRYCIOLGSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 11903429
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466283
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808467
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808466
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485953
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866923
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786288
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786289
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (CID 7786386) is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(Br)ccc1O.
What is the InChIKey of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is HMCHBNMYUCFUIR-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-10-5-4-6-11(2)19(10)16(21)12(3)23-17(22)14-9-13(18)7-8-15(14)20/h7-12,20H,4-6H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 384.27 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7786386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).