[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate

C16H22BrNO7 — CID 176633122

IUPAC[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate
SMILES[2H]C([2H])(NC(=O)OCOC(=O)OC(C)C)C([2H])([2H])c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C16H22BrNO7/c1-10(2)25-16(20)24-9-23-15(19)18-6-5-11-7-14(22-4)12(17)8-13(11)21-3/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)/i5D2,6D2
InChIKeyJQUMSTTUXUQZHY-NZLXMSDQSA-N
MW424.28 g/mol
LogP3.25
Rot. Bonds8

About [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate

[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate (PubChem CID 176633122) has the molecular formula C16H22BrNO7 and a molecular weight of 424.28 g/mol. Its IUPAC name is [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate
PubChem CID176633122
Molecular FormulaC16H22BrNO7
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate
SMILES[2H]C([2H])(NC(=O)OCOC(=O)OC(C)C)C([2H])([2H])c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C16H22BrNO7/c1-10(2)25-16(20)24-9-23-15(19)18-6-5-11-7-14(22-4)12(17)8-13(11)21-3/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)/i5D2,6D2
InChIKeyJQUMSTTUXUQZHY-NZLXMSDQSA-N
XLogP3.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
CID 176633143
N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide
CID 176633117
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913241
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 167477101
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate
CID 67265374
(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
CID 129315431
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate (CID 176633122) is [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate is [2H]C([2H])(NC(=O)OCOC(=O)OC(C)C)C([2H])([2H])c1cc(OC)c(Br)cc1OC.
What is the InChIKey of [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate?
The InChIKey is JQUMSTTUXUQZHY-NZLXMSDQSA-N. The full InChI is InChI=1S/C16H22BrNO7/c1-10(2)25-16(20)24-9-23-15(19)18-6-5-11-7-14(22-4)12(17)8-13(11)21-3/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)/i5D2,6D2.
What are the key properties of [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate?
[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate has a molecular weight of 424.28 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]carbamoyloxymethyl propan-2-yl carbonate is sourced from PubChem (CID 176633122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).