[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate

C16H23BrNO3+ — CID 6963644

IUPAC[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate
SMILESC[C@H](C[NH+]1CCCCC1)OC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-13(11-18-9-3-2-4-10-18)21-16(19)12-20-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3/p+1/t13-/m1/s1
InChIKeyRXAVZZWUJPHUKV-CYBMUJFWSA-O
MW357.27 g/mol
LogP1.83
Rot. Bonds6

About [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate

[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate (PubChem CID 6963644) has the molecular formula C16H23BrNO3+ and a molecular weight of 357.27 g/mol. Its IUPAC name is [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate
PubChem CID6963644
Molecular FormulaC16H23BrNO3+
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate
SMILESC[C@H](C[NH+]1CCCCC1)OC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-13(11-18-9-3-2-4-10-18)21-16(19)12-20-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3/p+1/t13-/m1/s1
InChIKeyRXAVZZWUJPHUKV-CYBMUJFWSA-O
XLogP1.83
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-phenoxyacetate
CID 6949819
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842569
1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
CID 3888774
(2-methoxyphenyl) 2-(4-bromophenoxy)acetate
CID 78777315
[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
CID 1420492
1-piperidin-1-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 2928612
1-piperidin-1-ylpropan-2-yl 2-(4-chlorophenoxy)acetate chloride
CID 53351977
1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenoxy)acetate
CID 3781390
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
2-(4-bromophenoxy)-N-cyclohexyl-N-methylacetamide
CID 46771197
2-(4-bromophenoxy)-N-cycloheptyl-N-methylacetamide
CID 55469833

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate (CID 6963644) is [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate is C[C@H](C[NH+]1CCCCC1)OC(=O)COc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is RXAVZZWUJPHUKV-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H22BrNO3/c1-13(11-18-9-3-2-4-10-18)21-16(19)12-20-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3/p+1/t13-/m1/s1.
What are the key properties of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate?
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 357.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 6963644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).