tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate

C23H36FNO4Si — CID 72559630

IUPACtert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate
SMILESCC(C#Cc1ccc(F)cc1OCCO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36FNO4Si/c1-17(25-21(26)29-22(2,3)4)10-11-18-12-13-19(24)16-20(18)27-14-15-28-30(8,9)23(5,6)7/h12-13,16-17H,14-15H2,1-9H3,(H,25,26)
InChIKeyGOQSYTGQXJSMMO-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate

tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate (PubChem CID 72559630) has the molecular formula C23H36FNO4Si and a molecular weight of 437.63 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate
PubChem CID72559630
Molecular FormulaC23H36FNO4Si
Molecular Weight437.63 g/mol
Exact Mass437.24
IUPAC Nametert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate
SMILESCC(C#Cc1ccc(F)cc1OCCO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36FNO4Si/c1-17(25-21(26)29-22(2,3)4)10-11-18-12-13-19(24)16-20(18)27-14-15-28-30(8,9)23(5,6)7/h12-13,16-17H,14-15H2,1-9H3,(H,25,26)
InChIKeyGOQSYTGQXJSMMO-UHFFFAOYSA-N
XLogP5.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 71068168
tert-butyl N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-3-oxopropyl]carbamate
CID 58241928
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10698785
9H-fluoren-9-ylmethyl N-[(E,3R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]pent-1-en-3-yl]carbamate
CID 58242043
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
CID 168938504
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
tert-butyl N-[(2S)-4-[5-fluoro-2-(2-hydroxyethoxy)phenyl]butan-2-yl]carbamate
CID 58242120
tert-butyl N-[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-prop-2-enoxypropan-2-yl]carbamate
CID 175984659
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate (CID 72559630) is tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate is CC(C#Cc1ccc(F)cc1OCCO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate?
The InChIKey is GOQSYTGQXJSMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO4Si/c1-17(25-21(26)29-22(2,3)4)10-11-18-12-13-19(24)16-20(18)27-14-15-28-30(8,9)23(5,6)7/h12-13,16-17H,14-15H2,1-9H3,(H,25,26).
What are the key properties of tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate?
tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate has a molecular weight of 437.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate is sourced from PubChem (CID 72559630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).