tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate

C13H17Br2NO4 — CID 71665188

IUPACtert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H17Br2NO4/c1-13(2,3)20-12(19)16-6-10(17)7-4-8(14)11(18)9(15)5-7/h4-5,10,17-18H,6H2,1-3H3,(H,16,19)
InChIKeyMPBJHIOSRBEPKE-UHFFFAOYSA-N
MW411.09 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate (PubChem CID 71665188) has the molecular formula C13H17Br2NO4 and a molecular weight of 411.09 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
PubChem CID71665188
Molecular FormulaC13H17Br2NO4
Molecular Weight411.09 g/mol
Exact Mass408.95
IUPAC Nametert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H17Br2NO4/c1-13(2,3)20-12(19)16-6-10(17)7-4-8(14)11(18)9(15)5-7/h4-5,10,17-18H,6H2,1-3H3,(H,16,19)
InChIKeyMPBJHIOSRBEPKE-UHFFFAOYSA-N
XLogP3.48
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-methylphenyl)ethyl]carbamate
CID 77221627
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833337
tert-butyl N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]carbamate
CID 116861139
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
CID 12861510
4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 90680634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate (CID 71665188) is tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NCC(O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate?
The InChIKey is MPBJHIOSRBEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO4/c1-13(2,3)20-12(19)16-6-10(17)7-4-8(14)11(18)9(15)5-7/h4-5,10,17-18H,6H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate has a molecular weight of 411.09 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 71665188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).