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

C25H35F3N2O5SSi — CID 131746106

IUPACmethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](CF)(c1cccc(F)c1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H35F3N2O5SSi/c1-23(2,3)35-22(32)30(15-34-11-12-37(5,6)7)21-29-24(14-26,16-9-8-10-17(27)19(16)28)18-13-25(18,36-21)20(31)33-4/h8-10,18H,11-15H2,1-7H3/t18-,24+,25-/m0/s1
InChIKeyGZZFPNLFWKGMBU-MUEKUWCCSA-N
MW560.71 g/mol
LogP5.71
Rot. Bonds8

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

methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 131746106) has the molecular formula C25H35F3N2O5SSi and a molecular weight of 560.71 g/mol. Its IUPAC name is methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 Namemethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID131746106
Molecular FormulaC25H35F3N2O5SSi
Molecular Weight560.71 g/mol
Exact Mass560.20
IUPAC Namemethyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](CF)(c1cccc(F)c1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H35F3N2O5SSi/c1-23(2,3)35-22(32)30(15-34-11-12-37(5,6)7)21-29-24(14-26,16-9-8-10-17(27)19(16)28)18-13-25(18,36-21)20(31)33-4/h8-10,18H,11-15H2,1-7H3/t18-,24+,25-/m0/s1
InChIKeyGZZFPNLFWKGMBU-MUEKUWCCSA-N
XLogP5.71
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.71
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 methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 131746106) is methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](CF)(c1cccc(F)c1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.
What is the InChIKey of methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 GZZFPNLFWKGMBU-MUEKUWCCSA-N. The full InChI is InChI=1S/C25H35F3N2O5SSi/c1-23(2,3)35-22(32)30(15-34-11-12-37(5,6)7)21-29-24(14-26,16-9-8-10-17(27)19(16)28)18-13-25(18,36-21)20(31)33-4/h8-10,18H,11-15H2,1-7H3/t18-,24+,25-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 560.71 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-5-(2,3-difluorophenyl)-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 131746106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).