tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate

C25H31BrN2O6 — CID 171082680

IUPACtert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(Oc2cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(Br)c1
InChIInChI=1S/C25H31BrN2O6/c1-25(2,3)34-24(30)28-12-10-27(11-13-28)14-15-32-19-6-5-7-20(17-19)33-22-9-8-18(16-21(22)26)23(29)31-4/h5-9,16-17H,10-15H2,1-4H3
InChIKeyIHOKUJSXNHGOHO-UHFFFAOYSA-N
MW535.44 g/mol
LogP4.96
Rot. Bonds7

About tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 171082680) has the molecular formula C25H31BrN2O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID171082680
Molecular FormulaC25H31BrN2O6
Molecular Weight535.44 g/mol
Exact Mass534.14
IUPAC Nametert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(Oc2cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(Br)c1
InChIInChI=1S/C25H31BrN2O6/c1-25(2,3)34-24(30)28-12-10-27(11-13-28)14-15-32-19-6-5-7-20(17-19)33-22-9-8-18(16-21(22)26)23(29)31-4/h5-9,16-17H,10-15H2,1-4H3
InChIKeyIHOKUJSXNHGOHO-UHFFFAOYSA-N
XLogP4.96
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate
CID 171083485
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate
CID 171083446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate (CID 171082680) is tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate is COC(=O)c1ccc(Oc2cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is IHOKUJSXNHGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O6/c1-25(2,3)34-24(30)28-12-10-27(11-13-28)14-15-32-19-6-5-7-20(17-19)33-22-9-8-18(16-21(22)26)23(29)31-4/h5-9,16-17H,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 535.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171082680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).