tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate

C20H32FNO3Si — CID 175968777

IUPACtert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32FNO3Si/c1-19(2,3)25-18(23)22-14(13-24-26(7,8)20(4,5)6)12-15-16(21)10-9-11-17(15)22/h9-11,14H,12-13H2,1-8H3/t14-/m0/s1
InChIKeyNSOXXYUIBFXBPO-AWEZNQCLSA-N
MW381.56 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate (PubChem CID 175968777) has the molecular formula C20H32FNO3Si and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
PubChem CID175968777
Molecular FormulaC20H32FNO3Si
Molecular Weight381.56 g/mol
Exact Mass381.21
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32FNO3Si/c1-19(2,3)25-18(23)22-14(13-24-26(7,8)20(4,5)6)12-15-16(21)10-9-11-17(15)22/h9-11,14H,12-13H2,1-8H3/t14-/m0/s1
InChIKeyNSOXXYUIBFXBPO-AWEZNQCLSA-N
XLogP5.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 5-fluoro-2-methyl-2,3-dihydroindole-1-carboxylate
CID 45380098
tert-butyl (2R)-5-fluoro-2-methyl-2,3-dihydroindole-1-carboxylate
CID 102385929
(4S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-fluoro-4-methylphenyl)-1,3-oxazolidin-2-one
CID 67130916
4-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-fluoro-4-methylphenyl)-1,3-oxazolidin-2-one
CID 77185691
tert-butyl N-[(5S)-3-[4-[benzyl(methyl)amino]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamate
CID 91084366
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
CID 140625375
1-[2-[(Acetyloxy)methyl]-5-fluoro-2,3-dihydro-1H-indol-1-yl]ethanone
CID 170335938
tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 170628680
tert-butyl (2R)-4-fluoro-2-(methoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 170628692
tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968615
tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968628
tert-butyl (2S)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968659

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate (CID 175968777) is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
The InChIKey is NSOXXYUIBFXBPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H32FNO3Si/c1-19(2,3)25-18(23)22-14(13-24-26(7,8)20(4,5)6)12-15-16(21)10-9-11-17(15)22/h9-11,14H,12-13H2,1-8H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 175968777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).