ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C26H38F2N2O5SSi — CID 131746127

IUPACethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCCOC(=O)[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/C26H38F2N2O5SSi/c1-9-34-21(31)26-15-19(26)25(5,17-11-10-12-18(27)20(17)28)29-22(36-26)30(23(32)35-24(2,3)4)16-33-13-14-37(6,7)8/h10-12,19H,9,13-16H2,1-8H3/t19-,25+,26-/m0/s1
InChIKeyQQDBSWFFTDKFFU-YZYNAAERSA-N
MW556.75 g/mol
LogP6.15
Rot. Bonds8

About ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 131746127) has the molecular formula C26H38F2N2O5SSi and a molecular weight of 556.75 g/mol. Its IUPAC name is ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID131746127
Molecular FormulaC26H38F2N2O5SSi
Molecular Weight556.75 g/mol
Exact Mass556.22
IUPAC Nameethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCCOC(=O)[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/C26H38F2N2O5SSi/c1-9-34-21(31)26-15-19(26)25(5,17-11-10-12-18(27)20(17)28)29-22(36-26)30(23(32)35-24(2,3)4)16-33-13-14-37(6,7)8/h10-12,19H,9,13-16H2,1-8H3/t19-,25+,26-/m0/s1
InChIKeyQQDBSWFFTDKFFU-YZYNAAERSA-N
XLogP6.15
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 131746127) is ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is CCOC(=O)[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 ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is QQDBSWFFTDKFFU-YZYNAAERSA-N. The full InChI is InChI=1S/C26H38F2N2O5SSi/c1-9-34-21(31)26-15-19(26)25(5,17-11-10-12-18(27)20(17)28)29-22(36-26)30(23(32)35-24(2,3)4)16-33-13-14-37(6,7)8/h10-12,19H,9,13-16H2,1-8H3/t19-,25+,26-/m0/s1.
What are the key properties of ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 556.75 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 131746127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).