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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).