tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate

C13H16Br2N2O5 — CID 118586496

IUPACtert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)Nc1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H16Br2N2O5/c1-13(2,3)22-12(20)17-21-6-10(18)16-9-5-7(14)4-8(15)11(9)19/h4-5,19H,6H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyXWFIFXUDRZAOSE-UHFFFAOYSA-N
MW440.09 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate

tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate (PubChem CID 118586496) has the molecular formula C13H16Br2N2O5 and a molecular weight of 440.09 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate
PubChem CID118586496
Molecular FormulaC13H16Br2N2O5
Molecular Weight440.09 g/mol
Exact Mass437.94
IUPAC Nametert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)Nc1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H16Br2N2O5/c1-13(2,3)22-12(20)17-21-6-10(18)16-9-5-7(14)4-8(15)11(9)19/h4-5,19H,6H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyXWFIFXUDRZAOSE-UHFFFAOYSA-N
XLogP3.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-methoxyanilino)-2-oxoethoxy]carbamate
CID 172820923
tert-butyl N-[2-(4-ethylanilino)-2-oxoethoxy]carbamate
CID 172690542
tert-butyl N-[2-(ethylamino)-2-oxoethoxy]carbamate
CID 88940321
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
CID 87181188
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid
CID 153392866
tert-butyl N-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 59658355
methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]acetyl]amino]acetate
CID 134514742
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate (CID 118586496) is tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NOCC(=O)Nc1cc(Br)cc(Br)c1O.
What is the InChIKey of tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate?
The InChIKey is XWFIFXUDRZAOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O5/c1-13(2,3)22-12(20)17-21-6-10(18)16-9-5-7(14)4-8(15)11(9)19/h4-5,19H,6H2,1-3H3,(H,16,18)(H,17,20).
What are the key properties of tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate?
tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate has a molecular weight of 440.09 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-dibromo-2-hydroxyanilino)-2-oxoethoxy]carbamate is sourced from PubChem (CID 118586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).