tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate

C21H33BrN2O4Si — CID 102156899

IUPACtert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
SMILESCC(=O)N/N=C(/C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c1ccccc1Br
InChIInChI=1S/C21H33BrN2O4Si/c1-14(25)23-24-17(19(26)27-20(2,3)4)18(15-12-10-11-13-16(15)22)28-29(8,9)21(5,6)7/h10-13,18H,1-9H3,(H,23,25)/b24-17+
InChIKeyCHSANUVZVGSUNX-JJIBRWJFSA-N
MW485.50 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate

tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate (PubChem CID 102156899) has the molecular formula C21H33BrN2O4Si and a molecular weight of 485.50 g/mol. Its IUPAC name is tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
PubChem CID102156899
Molecular FormulaC21H33BrN2O4Si
Molecular Weight485.50 g/mol
Exact Mass484.14
IUPAC Nametert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
SMILESCC(=O)N/N=C(/C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c1ccccc1Br
InChIInChI=1S/C21H33BrN2O4Si/c1-14(25)23-24-17(19(26)27-20(2,3)4)18(15-12-10-11-13-16(15)22)28-29(8,9)21(5,6)7/h10-13,18H,1-9H3,(H,23,25)/b24-17+
InChIKeyCHSANUVZVGSUNX-JJIBRWJFSA-N
XLogP5.35
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
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(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
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tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 170552704
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 171372732
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methylpropanamide
CID 114327349
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
tert-butyl N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]propyl]carbamate
CID 103390521
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
CID 51217500

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
The IUPAC name of tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate (CID 102156899) is tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate.
What is the SMILES notation for tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
The canonical SMILES for tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate is CC(=O)N/N=C(/C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c1ccccc1Br.
What is the InChIKey of tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
The InChIKey is CHSANUVZVGSUNX-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H33BrN2O4Si/c1-14(25)23-24-17(19(26)27-20(2,3)4)18(15-12-10-11-13-16(15)22)28-29(8,9)21(5,6)7/h10-13,18H,1-9H3,(H,23,25)/b24-17+.
What are the key properties of tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate has a molecular weight of 485.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate is sourced from PubChem (CID 102156899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).