methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate

C22H34N2O5Si — CID 101374787

IUPACmethyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate
SMILESCCCC(CC(=O)C(=[N+]=[N-])C(=O)OC)(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C22H34N2O5Si/c1-9-14-22(29-30(7,8)21(2,3)4,16-10-12-17(27-5)13-11-16)15-18(25)19(24-23)20(26)28-6/h10-13H,9,14-15H2,1-8H3
InChIKeyJFIAZCWISYOVJE-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.52
Rot. Bonds10

About methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate

methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate (PubChem CID 101374787) has the molecular formula C22H34N2O5Si and a molecular weight of 434.61 g/mol. Its IUPAC name is methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate
PubChem CID101374787
Molecular FormulaC22H34N2O5Si
Molecular Weight434.61 g/mol
Exact Mass434.22
IUPAC Namemethyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate
SMILESCCCC(CC(=O)C(=[N+]=[N-])C(=O)OC)(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C22H34N2O5Si/c1-9-14-22(29-30(7,8)21(2,3)4,16-10-12-17(27-5)13-11-16)15-18(25)19(24-23)20(26)28-6/h10-13H,9,14-15H2,1-8H3
InChIKeyJFIAZCWISYOVJE-UHFFFAOYSA-N
XLogP4.52
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxododecanoate
CID 101374785
methyl 3-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-3-(4-methoxyphenyl)propanoate
CID 102513329
(4R)-4-(4-methoxyphenyl)-4-methylheptan-3-one
CID 139795849
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-naphthalen-2-ylbutanoate
CID 132990782
2-hydroxy-3-(4-methoxyphenyl)-2,3-dimethylhexanoic acid
CID 69226482
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate
CID 102173385
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-(4-methoxyanilino)-2-methylpentanamide
CID 54889125
2-(4-methoxyphenyl)pentan-2-amine
CID 43810210
methyl 2-diazo-3-oxononanoate
CID 139842645

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate?
The IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate (CID 101374787) is methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate.
What is the SMILES notation for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate?
The canonical SMILES for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate is CCCC(CC(=O)C(=[N+]=[N-])C(=O)OC)(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate?
The InChIKey is JFIAZCWISYOVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5Si/c1-9-14-22(29-30(7,8)21(2,3)4,16-10-12-17(27-5)13-11-16)15-18(25)19(24-23)20(26)28-6/h10-13H,9,14-15H2,1-8H3.
What are the key properties of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate?
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate has a molecular weight of 434.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(4-methoxyphenyl)-3-oxooctanoate is sourced from PubChem (CID 101374787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).