tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate

C19H29IN2O3Si — CID 137300567

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(O[Si](C)(C)C(C)(C)C)c1ccccc1I
InChIInChI=1S/C19H29IN2O3Si/c1-18(2,3)24-17(23)15(22-21)16(13-11-9-10-12-14(13)20)25-26(7,8)19(4,5)6/h9-12,16H,1-8H3
InChIKeyWWKHXOLLXBQEHS-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate (PubChem CID 137300567) has the molecular formula C19H29IN2O3Si and a molecular weight of 488.44 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate
PubChem CID137300567
Molecular FormulaC19H29IN2O3Si
Molecular Weight488.44 g/mol
Exact Mass488.10
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(O[Si](C)(C)C(C)(C)C)c1ccccc1I
InChIInChI=1S/C19H29IN2O3Si/c1-18(2,3)24-17(23)15(22-21)16(13-11-9-10-12-14(13)20)25-26(7,8)19(4,5)6/h9-12,16H,1-8H3
InChIKeyWWKHXOLLXBQEHS-UHFFFAOYSA-N
XLogP5.37
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate with MolForge

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Related Compounds

tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 102156899
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
3-[tert-butyl(dimethyl)silyl]oxy-2-diazobutanoic acid
CID 57177157
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
CID 45142046
2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-pyridin-4-ylethanone
CID 10758614
tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate
CID 102355607
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-phenylpent-2-enal
CID 135026287
1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate (CID 137300567) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate is CC(C)(C)OC(=O)C(=[N+]=[N-])C(O[Si](C)(C)C(C)(C)C)c1ccccc1I.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate?
The InChIKey is WWKHXOLLXBQEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IN2O3Si/c1-18(2,3)24-17(23)15(22-21)16(13-11-9-10-12-14(13)20)25-26(7,8)19(4,5)6/h9-12,16H,1-8H3.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate has a molecular weight of 488.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-(2-iodophenyl)propanoate is sourced from PubChem (CID 137300567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).