methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate

C22H33NO3Si — CID 100972470

IUPACmethyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N1CCc2ccccc21
InChIInChI=1S/C22H33NO3Si/c1-22(2,3)27(5,6)26-17-11-12-18(21(24)25-4)20(15-17)23-14-13-16-9-7-8-10-19(16)23/h7-10,15,18,20H,11-14H2,1-6H3/t18-,20+/m1/s1
InChIKeyGTIMNPRPDZZSIN-QUCCMNQESA-N
MW387.60 g/mol
LogP4.91
Rot. Bonds4

About methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate

methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 100972470) has the molecular formula C22H33NO3Si and a molecular weight of 387.60 g/mol. Its IUPAC name is methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate
PubChem CID100972470
Molecular FormulaC22H33NO3Si
Molecular Weight387.60 g/mol
Exact Mass387.22
IUPAC Namemethyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N1CCc2ccccc21
InChIInChI=1S/C22H33NO3Si/c1-22(2,3)27(5,6)26-17-11-12-18(21(24)25-4)20(15-17)23-14-13-16-9-7-8-10-19(16)23/h7-10,15,18,20H,11-14H2,1-6H3/t18-,20+/m1/s1
InChIKeyGTIMNPRPDZZSIN-QUCCMNQESA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate
CID 10737995
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate
CID 10544219
bromo 2,3-dihydroindole-1-carboxylate
CID 140683815
methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-8-azabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102381973
N-[(E)-[3-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]methylideneamino]-N-methylmethanamine
CID 10801884
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 70530029
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyanilino)ethanone
CID 9080490
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate (CID 100972470) is methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N1CCc2ccccc21.
What is the InChIKey of methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is GTIMNPRPDZZSIN-QUCCMNQESA-N. The full InChI is InChI=1S/C22H33NO3Si/c1-22(2,3)27(5,6)26-17-11-12-18(21(24)25-4)20(15-17)23-14-13-16-9-7-8-10-19(16)23/h7-10,15,18,20H,11-14H2,1-6H3/t18-,20+/m1/s1.
What are the key properties of methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 387.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,3-dihydroindol-1-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 100972470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).