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

C26H37BrF2N2O5SSi — CID 131746119

IUPACethyl (1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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@@](CF)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C26H37BrF2N2O5SSi/c1-8-35-21(32)26-14-20(26)25(15-28,18-13-17(27)9-10-19(18)29)30-22(37-26)31(23(33)36-24(2,3)4)16-34-11-12-38(5,6)7/h9-10,13,20H,8,11-12,14-16H2,1-7H3/t20-,25+,26-/m0/s1
InChIKeyQBFAMAYKHANWDY-LZYPDUGYSA-N
MW635.64 g/mol
LogP6.73
Rot. Bonds9

About ethyl (1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 131746119) has the molecular formula C26H37BrF2N2O5SSi and a molecular weight of 635.64 g/mol. Its IUPAC name is ethyl (1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID131746119
Molecular FormulaC26H37BrF2N2O5SSi
Molecular Weight635.64 g/mol
Exact Mass634.13
IUPAC Nameethyl (1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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@@](CF)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C26H37BrF2N2O5SSi/c1-8-35-21(32)26-14-20(26)25(15-28,18-13-17(27)9-10-19(18)29)30-22(37-26)31(23(33)36-24(2,3)4)16-34-11-12-38(5,6)7/h9-10,13,20H,8,11-12,14-16H2,1-7H3/t20-,25+,26-/m0/s1
InChIKeyQBFAMAYKHANWDY-LZYPDUGYSA-N
XLogP6.73
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 56.73
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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 131746119) is ethyl (1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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@@](CF)(c1cc(Br)ccc1F)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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is QBFAMAYKHANWDY-LZYPDUGYSA-N. The full InChI is InChI=1S/C26H37BrF2N2O5SSi/c1-8-35-21(32)26-14-20(26)25(15-28,18-13-17(27)9-10-19(18)29)30-22(37-26)31(23(33)36-24(2,3)4)16-34-11-12-38(5,6)7/h9-10,13,20H,8,11-12,14-16H2,1-7H3/t20-,25+,26-/m0/s1.
What are the key properties of ethyl (1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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 635.64 g/mol, XLogP of 6.73, 9 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-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-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 131746119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).