ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate

C11H15F2N3O5 — CID 77217169

IUPACethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C11H15F2N3O5/c1-2-20-9(18)11(12,13)21-16-6-3-4-7(8(14)17)15(5-6)10(16)19/h6-7H,2-5H2,1H3,(H2,14,17)
InChIKeyBUDTXDZGBVKWKA-UHFFFAOYSA-N
MW307.25 g/mol
LogP-0.17
Rot. Bonds5

About ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate

ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate (PubChem CID 77217169) has the molecular formula C11H15F2N3O5 and a molecular weight of 307.25 g/mol. Its IUPAC name is ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate
PubChem CID77217169
Molecular FormulaC11H15F2N3O5
Molecular Weight307.25 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C11H15F2N3O5/c1-2-20-9(18)11(12,13)21-16-6-3-4-7(8(14)17)15(5-6)10(16)19/h6-7H,2-5H2,1H3,(H2,14,17)
InChIKeyBUDTXDZGBVKWKA-UHFFFAOYSA-N
XLogP-0.17
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate with MolForge

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Related Compounds

US10800778, Comparator 98
CID 155922476
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetic acid
CID 66921042
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 66921614
2-[(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid
CID 74975217
2-[(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid
CID 75032236
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 87205529
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 87205634
ethyl 2,2-difluoro-2-[[(5R)-2-(iodooxycarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
CID 129023172
(2R)-2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 134352752
(4-methyloxan-4-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302705
[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302707
(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate (CID 77217169) is ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)ON1C(=O)N2CC1CCC2C(N)=O.
What is the InChIKey of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate?
The InChIKey is BUDTXDZGBVKWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O5/c1-2-20-9(18)11(12,13)21-16-6-3-4-7(8(14)17)15(5-6)10(16)19/h6-7H,2-5H2,1H3,(H2,14,17).
What are the key properties of ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate?
ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate has a molecular weight of 307.25 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate is sourced from PubChem (CID 77217169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).