[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate

C17H24BrNO2 — CID 7066422

IUPAC[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
SMILESC[C@H](CN1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccccc1Br
InChIInChI=1S/C17H24BrNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyNTTBMJIADQIFRG-HZSPNIEDSA-N
MW354.29 g/mol
LogP4.26
Rot. Bonds4

About [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate (PubChem CID 7066422) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
PubChem CID7066422
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
SMILESC[C@H](CN1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccccc1Br
InChIInChI=1S/C17H24BrNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyNTTBMJIADQIFRG-HZSPNIEDSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate with MolForge

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
CID 24761391
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium
CID 2430585
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476817
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate (CID 7066422) is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate is C[C@H](CN1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccccc1Br.
What is the InChIKey of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate?
The InChIKey is NTTBMJIADQIFRG-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate?
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate has a molecular weight of 354.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 7066422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).