methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate

C20H30N2O5Si — CID 101374781

IUPACmethyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC(COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30N2O5Si/c1-20(2,3)28(5,6)27-16(12-17(23)18(22-21)19(24)25-4)14-26-13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3
InChIKeyWLOGIFHKPNFFSQ-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.40
Rot. Bonds10

About methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate

methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate (PubChem CID 101374781) has the molecular formula C20H30N2O5Si and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate
PubChem CID101374781
Molecular FormulaC20H30N2O5Si
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Namemethyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC(COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30N2O5Si/c1-20(2,3)28(5,6)27-16(12-17(23)18(22-21)19(24)25-4)14-26-13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3
InChIKeyWLOGIFHKPNFFSQ-UHFFFAOYSA-N
XLogP3.40
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate?
The IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate (CID 101374781) is methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate.
What is the SMILES notation for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate?
The canonical SMILES for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate is COC(=O)C(=[N+]=[N-])C(=O)CC(COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate?
The InChIKey is WLOGIFHKPNFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5Si/c1-20(2,3)28(5,6)27-16(12-17(23)18(22-21)19(24)25-4)14-26-13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3.
What are the key properties of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate?
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate has a molecular weight of 406.56 g/mol, XLogP of 3.40, 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-3-oxo-6-phenylmethoxyhexanoate is sourced from PubChem (CID 101374781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).