methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C25H33BF2N2O6S — CID 140892520

IUPACmethyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1F)N=C(NC(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H33BF2N2O6S/c1-21(2,3)34-20(32)29-19-30-24(8,16-12-25(16,37-19)18(31)33-9)14-10-13(11-15(27)17(14)28)26-35-22(4,5)23(6,7)36-26/h10-11,16H,12H2,1-9H3,(H,29,30,32)/t16-,24+,25-/m0/s1
InChIKeyWNEGNLQYOMLMCQ-CSKMKTBNSA-N
MW538.42 g/mol
LogP4.04
Rot. Bonds3

About methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 140892520) has the molecular formula C25H33BF2N2O6S and a molecular weight of 538.42 g/mol. Its IUPAC name is methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID140892520
Molecular FormulaC25H33BF2N2O6S
Molecular Weight538.42 g/mol
Exact Mass538.21
IUPAC Namemethyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1F)N=C(NC(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H33BF2N2O6S/c1-21(2,3)34-20(32)29-19-30-24(8,16-12-25(16,37-19)18(31)33-9)14-10-13(11-15(27)17(14)28)26-35-22(4,5)23(6,7)36-26/h10-11,16H,12H2,1-9H3,(H,29,30,32)/t16-,24+,25-/m0/s1
InChIKeyWNEGNLQYOMLMCQ-CSKMKTBNSA-N
XLogP4.04
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate with MolForge

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Related Compounds

(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126557225
ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118871865
(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865986
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl N-[6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 74788470
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163693215
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126488031
tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate
CID 140701880
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
ethyl (3R)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174014181

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 140892520) is methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1F)N=C(NC(=O)OC(C)(C)C)S2.
What is the InChIKey of methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is WNEGNLQYOMLMCQ-CSKMKTBNSA-N. The full InChI is InChI=1S/C25H33BF2N2O6S/c1-21(2,3)34-20(32)29-19-30-24(8,16-12-25(16,37-19)18(31)33-9)14-10-13(11-15(27)17(14)28)26-35-22(4,5)23(6,7)36-26/h10-11,16H,12H2,1-9H3,(H,29,30,32)/t16-,24+,25-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 538.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 140892520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).