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

C24H35F3N2O4SSi — CID 131746109

IUPACtert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-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@]2(CO)S1
InChIInChI=1S/C24H35F3N2O4SSi/c1-22(2,3)33-21(31)29(15-32-10-11-35(4,5)6)20-28-24(13-25,18-12-23(18,14-30)34-20)16-8-7-9-17(26)19(16)27/h7-9,18,30H,10-15H2,1-6H3/t18-,23-,24-/m1/s1
InChIKeyATDRONJDFDAXMT-DQMJNTIXSA-N
MW532.70 g/mol
LogP5.53
Rot. Bonds8

About tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-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)-1-(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 131746109) has the molecular formula C24H35F3N2O4SSi and a molecular weight of 532.70 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-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)-1-(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID131746109
Molecular FormulaC24H35F3N2O4SSi
Molecular Weight532.70 g/mol
Exact Mass532.20
IUPAC Nametert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-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@]2(CO)S1
InChIInChI=1S/C24H35F3N2O4SSi/c1-22(2,3)33-21(31)29(15-32-10-11-35(4,5)6)20-28-24(13-25,18-12-23(18,14-30)34-20)16-8-7-9-17(26)19(16)27/h7-9,18,30H,10-15H2,1-6H3/t18-,23-,24-/m1/s1
InChIKeyATDRONJDFDAXMT-DQMJNTIXSA-N
XLogP5.53
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(hydroxymethyl)-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)-1-(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 131746109) is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-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)-1-(hydroxymethyl)-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)-1-(hydroxymethyl)-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@]2(CO)S1.
What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is ATDRONJDFDAXMT-DQMJNTIXSA-N. The full InChI is InChI=1S/C24H35F3N2O4SSi/c1-22(2,3)33-21(31)29(15-32-10-11-35(4,5)6)20-28-24(13-25,18-12-23(18,14-30)34-20)16-8-7-9-17(26)19(16)27/h7-9,18,30H,10-15H2,1-6H3/t18-,23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-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)-1-(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 532.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-1-(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 131746109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).