ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate

C12H15F2N3O5 — CID 134348097

IUPACethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(N)=O
InChIInChI=1S/C12H15F2N3O5/c1-3-21-10(19)12(13,14)22-17-8-5-16(11(17)20)7(9(15)18)4-6(8)2/h4,7-8H,3,5H2,1-2H3,(H2,15,18)/t7-,8-/m0/s1
InChIKeyNVFAMLUPJGBLIJ-YUMQZZPRSA-N
MW319.26 g/mol
LogP-0.01
Rot. Bonds5

About ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate

ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate (PubChem CID 134348097) has the molecular formula C12H15F2N3O5 and a molecular weight of 319.26 g/mol. Its IUPAC name is ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate
PubChem CID134348097
Molecular FormulaC12H15F2N3O5
Molecular Weight319.26 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(N)=O
InChIInChI=1S/C12H15F2N3O5/c1-3-21-10(19)12(13,14)22-17-8-5-16(11(17)20)7(9(15)18)4-6(8)2/h4,7-8H,3,5H2,1-2H3,(H2,15,18)/t7-,8-/m0/s1
InChIKeyNVFAMLUPJGBLIJ-YUMQZZPRSA-N
XLogP-0.01
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate with MolForge

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Related Compounds

bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
2-[[(5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid
CID 134352554
ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134352547
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
CID 91485462
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetic acid
CID 66921042
diethyl 2-fluoro-2-(4-oxoazetidin-2-yl)propanedioate
CID 91547006
pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134348109
sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
CID 159931748
bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767170
ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
CID 102436743
ethyl 2-diethoxyphosphanyloxy-2,2-difluoroacetate
CID 100924702

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate (CID 134348097) is ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(N)=O.
What is the InChIKey of ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate?
The InChIKey is NVFAMLUPJGBLIJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H15F2N3O5/c1-3-21-10(19)12(13,14)22-17-8-5-16(11(17)20)7(9(15)18)4-6(8)2/h4,7-8H,3,5H2,1-2H3,(H2,15,18)/t7-,8-/m0/s1.
What are the key properties of ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate?
ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate has a molecular weight of 319.26 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate is sourced from PubChem (CID 134348097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).