ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate

C17H25BrNO4+ — CID 7124046

IUPACethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2Br)CC1
InChIInChI=1S/C17H24BrNO4/c1-2-22-17(21)13-7-9-19(10-8-13)11-14(20)12-23-16-6-4-3-5-15(16)18/h3-6,13-14,20H,2,7-12H2,1H3/p+1/t14-/m1/s1
InChIKeyQBTBAMPELUQGDE-CQSZACIVSA-O
MW387.29 g/mol
LogP1.05
Rot. Bonds7

About ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate (PubChem CID 7124046) has the molecular formula C17H25BrNO4+ and a molecular weight of 387.29 g/mol. Its IUPAC name is ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
PubChem CID7124046
Molecular FormulaC17H25BrNO4+
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nameethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2Br)CC1
InChIInChI=1S/C17H24BrNO4/c1-2-22-17(21)13-7-9-19(10-8-13)11-14(20)12-23-16-6-4-3-5-15(16)18/h3-6,13-14,20H,2,7-12H2,1H3/p+1/t14-/m1/s1
InChIKeyQBTBAMPELUQGDE-CQSZACIVSA-O
XLogP1.05
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 2381859
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 7150366
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7073872
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate (CID 7124046) is ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2Br)CC1.
What is the InChIKey of ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
The InChIKey is QBTBAMPELUQGDE-CQSZACIVSA-O. The full InChI is InChI=1S/C17H24BrNO4/c1-2-22-17(21)13-7-9-19(10-8-13)11-14(20)12-23-16-6-4-3-5-15(16)18/h3-6,13-14,20H,2,7-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7124046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).