ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate

C17H24Br2NO4+ — CID 2381859

IUPACethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc(Br)cc2Br)CC1
InChIInChI=1S/C17H23Br2NO4/c1-2-23-17(22)12-5-7-20(8-6-12)10-14(21)11-24-16-4-3-13(18)9-15(16)19/h3-4,9,12,14,21H,2,5-8,10-11H2,1H3/p+1/t14-/m0/s1
InChIKeyCJLLVDGLDXHEJL-AWEZNQCLSA-O
MW466.19 g/mol
LogP1.81
Rot. Bonds7

About ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate (PubChem CID 2381859) has the molecular formula C17H24Br2NO4+ and a molecular weight of 466.19 g/mol. Its IUPAC name is ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
PubChem CID2381859
Molecular FormulaC17H24Br2NO4+
Molecular Weight466.19 g/mol
Exact Mass464.01
IUPAC Nameethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc(Br)cc2Br)CC1
InChIInChI=1S/C17H23Br2NO4/c1-2-23-17(22)12-5-7-20(8-6-12)10-14(21)11-24-16-4-3-13(18)9-15(16)19/h3-4,9,12,14,21H,2,5-8,10-11H2,1H3/p+1/t14-/m0/s1
InChIKeyCJLLVDGLDXHEJL-AWEZNQCLSA-O
XLogP1.81
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 7150366
(2S)-1-(2,4-dibromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 51678302
ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 92503993
(2,4-dibromophenyl) cyclopropanecarboxylate
CID 836257
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
CID 6926944
1-(cyclopropylamino)-3-(2,4-dibromophenoxy)propan-2-ol
CID 64719747
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate (CID 2381859) is ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc(Br)cc2Br)CC1.
What is the InChIKey of ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
The InChIKey is CJLLVDGLDXHEJL-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H23Br2NO4/c1-2-23-17(22)12-5-7-20(8-6-12)10-14(21)11-24-16-4-3-13(18)9-15(16)19/h3-4,9,12,14,21H,2,5-8,10-11H2,1H3/p+1/t14-/m0/s1.
What are the key properties of ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate has a molecular weight of 466.19 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 2381859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).