methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate

C21H34N2O4Si — CID 102527601

IUPACmethyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate
SMILESC=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](CC(=O)C(=[N+]=[N-])C(=O)OC)C1
InChIInChI=1S/C21H34N2O4Si/c1-13(2)15-10-16(11-17(24)19(23-22)20(25)26-7)14(3)18(12-15)27-28(8,9)21(4,5)6/h15-16H,1,10-12H2,2-9H3/t15-,16+/m1/s1
InChIKeyNLKLHSOADCLHNA-CVEARBPZSA-N
MW406.60 g/mol
LogP4.69
Rot. Bonds7

About methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate

methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate (PubChem CID 102527601) has the molecular formula C21H34N2O4Si and a molecular weight of 406.60 g/mol. Its IUPAC name is methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate
PubChem CID102527601
Molecular FormulaC21H34N2O4Si
Molecular Weight406.60 g/mol
Exact Mass406.23
IUPAC Namemethyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate
SMILESC=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](CC(=O)C(=[N+]=[N-])C(=O)OC)C1
InChIInChI=1S/C21H34N2O4Si/c1-13(2)15-10-16(11-17(24)19(23-22)20(25)26-7)14(3)18(12-15)27-28(8,9)21(4,5)6/h15-16H,1,10-12H2,2-9H3/t15-,16+/m1/s1
InChIKeyNLKLHSOADCLHNA-CVEARBPZSA-N
XLogP4.69
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate with MolForge

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Related Compounds

tert-butyl-[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
CID 11652059
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxoheptanoate
CID 102095887
methyl 4-cyclobutyl-2-diazo-3-oxobutanoate
CID 139842660
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 101356463
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(furan-3-yl)-3-oxopentanoate
CID 102427386
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 140847786
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazopent-3-enoate
CID 156750246
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57316894
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate
CID 102173385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate?
The IUPAC name of methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate (CID 102527601) is methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate?
The canonical SMILES for methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate is C=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](CC(=O)C(=[N+]=[N-])C(=O)OC)C1.
What is the InChIKey of methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate?
The InChIKey is NLKLHSOADCLHNA-CVEARBPZSA-N. The full InChI is InChI=1S/C21H34N2O4Si/c1-13(2)15-10-16(11-17(24)19(23-22)20(25)26-7)14(3)18(12-15)27-28(8,9)21(4,5)6/h15-16H,1,10-12H2,2-9H3/t15-,16+/m1/s1.
What are the key properties of methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate?
methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate has a molecular weight of 406.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 102527601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).