tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C23H33F3N2O3SSi — CID 131746111

IUPACtert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cccc(F)c2F)[C@@H]2C[C@@H]2S1
InChIInChI=1S/C23H33F3N2O3SSi/c1-22(2,3)31-21(29)28(14-30-10-11-33(4,5)6)20-27-23(13-24,16-12-18(16)32-20)15-8-7-9-17(25)19(15)26/h7-9,16,18H,10-14H2,1-6H3/t16-,18+,23-/m1/s1
InChIKeyKYFNPZLWXPJENW-WLENULPWSA-N
MW502.68 g/mol
LogP6.17
Rot. Bonds7

About tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 131746111) has the molecular formula C23H33F3N2O3SSi and a molecular weight of 502.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID131746111
Molecular FormulaC23H33F3N2O3SSi
Molecular Weight502.68 g/mol
Exact Mass502.19
IUPAC Nametert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cccc(F)c2F)[C@@H]2C[C@@H]2S1
InChIInChI=1S/C23H33F3N2O3SSi/c1-22(2,3)31-21(29)28(14-30-10-11-33(4,5)6)20-27-23(13-24,16-12-18(16)32-20)15-8-7-9-17(25)19(15)26/h7-9,16,18H,10-14H2,1-6H3/t16-,18+,23-/m1/s1
InChIKeyKYFNPZLWXPJENW-WLENULPWSA-N
XLogP6.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 131746111) is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cccc(F)c2F)[C@@H]2C[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is KYFNPZLWXPJENW-WLENULPWSA-N. The full InChI is InChI=1S/C23H33F3N2O3SSi/c1-22(2,3)31-21(29)28(14-30-10-11-33(4,5)6)20-27-23(13-24,16-12-18(16)32-20)15-8-7-9-17(25)19(15)26/h7-9,16,18H,10-14H2,1-6H3/t16-,18+,23-/m1/s1.
What are the key properties of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 502.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 131746111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).