ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate

C17H24BrNO4 — CID 27331776

IUPACethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C[C@@H](O)COc2ccccc2Br)C1
InChIInChI=1S/C17H24BrNO4/c1-2-22-17(21)13-6-5-9-19(10-13)11-14(20)12-23-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,2,5-6,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyPOAPNBTVEVHGHO-ZIAGYGMSSA-N
MW386.29 g/mol
LogP2.46
Rot. Bonds7

About ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate

ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate (PubChem CID 27331776) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
PubChem CID27331776
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Nameethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C[C@@H](O)COc2ccccc2Br)C1
InChIInChI=1S/C17H24BrNO4/c1-2-22-17(21)13-6-5-9-19(10-13)11-14(20)12-23-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,2,5-6,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyPOAPNBTVEVHGHO-ZIAGYGMSSA-N
XLogP2.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
CID 16807234
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
(2R)-1-(2-bromophenoxy)-3-piperidin-1-ylpropan-2-ol
CID 808358
1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2914509
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
(3R)-1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxamide
CID 25351484
ethyl (3R)-1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]piperidine-3-carboxylate
CID 124721520

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate (CID 27331776) is ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C[C@@H](O)COc2ccccc2Br)C1.
What is the InChIKey of ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate?
The InChIKey is POAPNBTVEVHGHO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-2-22-17(21)13-6-5-9-19(10-13)11-14(20)12-23-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,2,5-6,9-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate is sourced from PubChem (CID 27331776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).