ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

C16H23BrN2O4 — CID 4728847

IUPACethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2ccccc2Br)CC1
InChIInChI=1S/C16H23BrN2O4/c1-2-22-16(21)19-9-7-18(8-10-19)11-13(20)12-23-15-6-4-3-5-14(15)17/h3-6,13,20H,2,7-12H2,1H3
InChIKeyJJFORZWYQQFNKV-UHFFFAOYSA-N
MW387.27 g/mol
LogP1.96
Rot. Bonds6

About ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 4728847) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID4728847
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Nameethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2ccccc2Br)CC1
InChIInChI=1S/C16H23BrN2O4/c1-2-22-16(21)19-9-7-18(8-10-19)11-13(20)12-23-15-6-4-3-5-14(15)17/h3-6,13,20H,2,7-12H2,1H3
InChIKeyJJFORZWYQQFNKV-UHFFFAOYSA-N
XLogP1.96
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
(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 (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
1-(2-bromophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 4085306
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
(2S)-1-(2-bromophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34207169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (CID 4728847) is ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)COc2ccccc2Br)CC1.
What is the InChIKey of ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is JJFORZWYQQFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-2-22-16(21)19-9-7-18(8-10-19)11-13(20)12-23-15-6-4-3-5-14(15)17/h3-6,13,20H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 387.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 4728847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).