ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate

C28H36N2O3Si — CID 171063383

IUPACethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C28H36N2O3Si/c1-6-32-26(31)25-23-17-18-28(5,19-24(23)29-30-25)20-33-34(27(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16H,6,17-20H2,1-5H3,(H,29,30)
InChIKeyJYVOHZAWEGOHQP-UHFFFAOYSA-N
MW476.69 g/mol
LogP4.66
Rot. Bonds7

About ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate

ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate (PubChem CID 171063383) has the molecular formula C28H36N2O3Si and a molecular weight of 476.69 g/mol. Its IUPAC name is ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
PubChem CID171063383
Molecular FormulaC28H36N2O3Si
Molecular Weight476.69 g/mol
Exact Mass476.25
IUPAC Nameethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C28H36N2O3Si/c1-6-32-26(31)25-23-17-18-28(5,19-24(23)29-30-25)20-33-34(27(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16H,6,17-20H2,1-5H3,(H,29,30)
InChIKeyJYVOHZAWEGOHQP-UHFFFAOYSA-N
XLogP4.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate with MolForge

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Related Compounds

ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate
CID 155592367
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 135075131
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
CID 10766489
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one
CID 140892968
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
ethyl (1S,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 54371121
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate (CID 171063383) is ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2.
What is the InChIKey of ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
The InChIKey is JYVOHZAWEGOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3Si/c1-6-32-26(31)25-23-17-18-28(5,19-24(23)29-30-25)20-33-34(27(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16H,6,17-20H2,1-5H3,(H,29,30).
What are the key properties of ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate has a molecular weight of 476.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 171063383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).