tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate

C20H30BrNO6 — CID 176633140

IUPACtert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
SMILESCOc1cc(CCCC(C)(C)OC(=O)NC(=O)OC(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C20H30BrNO6/c1-19(2,3)27-17(23)22-18(24)28-20(4,5)10-8-9-13-11-16(26-7)14(21)12-15(13)25-6/h11-12H,8-10H2,1-7H3,(H,22,23,24)
InChIKeyMAMMVOZRMANWJE-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.23
Rot. Bonds7

About tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate

tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate (PubChem CID 176633140) has the molecular formula C20H30BrNO6 and a molecular weight of 460.37 g/mol. Its IUPAC name is tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
PubChem CID176633140
Molecular FormulaC20H30BrNO6
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC Nametert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
SMILESCOc1cc(CCCC(C)(C)OC(=O)NC(=O)OC(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C20H30BrNO6/c1-19(2,3)27-17(23)22-18(24)28-20(4,5)10-8-9-13-11-16(26-7)14(21)12-15(13)25-6/h11-12H,8-10H2,1-7H3,(H,22,23,24)
InChIKeyMAMMVOZRMANWJE-UHFFFAOYSA-N
XLogP5.23
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
CID 166477048
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate (CID 176633140) is tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate is COc1cc(CCCC(C)(C)OC(=O)NC(=O)OC(C)(C)C)c(OC)cc1Br.
What is the InChIKey of tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate?
The InChIKey is MAMMVOZRMANWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO6/c1-19(2,3)27-17(23)22-18(24)28-20(4,5)10-8-9-13-11-16(26-7)14(21)12-15(13)25-6/h11-12H,8-10H2,1-7H3,(H,22,23,24).
What are the key properties of tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate?
tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate has a molecular weight of 460.37 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 176633140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).