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

C25H38F2N2O4SSi — CID 131746124

IUPACtert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cccc(F)c1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H38F2N2O4SSi/c1-23(2,3)33-22(30)29(16-32-12-13-35(6,7)8)21-28-24(4,17-10-9-11-18(26)20(17)27)19-14-25(19,34-21)15-31-5/h9-11,19H,12-16H2,1-8H3/t19-,24+,25+/m0/s1
InChIKeyZYMRGNIALPYPNQ-QTLGCAHFSA-N
MW528.74 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-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)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 131746124) has the molecular formula C25H38F2N2O4SSi and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-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)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID131746124
Molecular FormulaC25H38F2N2O4SSi
Molecular Weight528.74 g/mol
Exact Mass528.23
IUPAC Nametert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cccc(F)c1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H38F2N2O4SSi/c1-23(2,3)33-22(30)29(16-32-12-13-35(6,7)8)21-28-24(4,17-10-9-11-18(26)20(17)27)19-14-25(19,34-21)15-31-5/h9-11,19H,12-16H2,1-8H3/t19-,24+,25+/m0/s1
InChIKeyZYMRGNIALPYPNQ-QTLGCAHFSA-N
XLogP6.24
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
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)-1-(methoxymethyl)-5-methyl-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)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 131746124) is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-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)-1-(methoxymethyl)-5-methyl-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)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is COC[C@]12C[C@H]1[C@@](C)(c1cccc(F)c1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.
What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is ZYMRGNIALPYPNQ-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H38F2N2O4SSi/c1-23(2,3)33-22(30)29(16-32-12-13-35(6,7)8)21-28-24(4,17-10-9-11-18(26)20(17)27)19-14-25(19,34-21)15-31-5/h9-11,19H,12-16H2,1-8H3/t19-,24+,25+/m0/s1.
What are the key properties of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-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)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 528.74 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 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)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 131746124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).