ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C13H13F2N3O5 — CID 122678031

IUPACethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=C[C@@H]1C2
InChIInChI=1S/C13H13F2N3O5/c1-2-21-11(19)13(14,15)23-18-9-5-8(10-16-3-4-22-10)6-17(7-9)12(18)20/h3-5,9H,2,6-7H2,1H3/t9-/m1/s1
InChIKeyGDTYRAVMRFFKNX-SECBINFHSA-N
MW329.26 g/mol
LogP1.27
Rot. Bonds5

About ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 122678031) has the molecular formula C13H13F2N3O5 and a molecular weight of 329.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID122678031
Molecular FormulaC13H13F2N3O5
Molecular Weight329.26 g/mol
Exact Mass329.08
IUPAC Nameethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=C[C@@H]1C2
InChIInChI=1S/C13H13F2N3O5/c1-2-21-11(19)13(14,15)23-18-9-5-8(10-16-3-4-22-10)6-17(7-9)12(18)20/h3-5,9H,2,6-7H2,1H3/t9-/m1/s1
InChIKeyGDTYRAVMRFFKNX-SECBINFHSA-N
XLogP1.27
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

Sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122668324
[4-(1,3-Oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 122668325
Ethyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 122673386
[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 134362766
2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134392467
2,2-Difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 135281018
Cyclohexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 135281024
Cycloheptyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 135281029
(2,2,6,6-Tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 135281032
Hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 135294084
6-(1,1-Difluoro-2-hexadecoxy-2-hydroxyethoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 135294118
Heptan-4-yl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 135294158

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 122678031) is ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=C[C@@H]1C2.
What is the InChIKey of ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The InChIKey is GDTYRAVMRFFKNX-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F2N3O5/c1-2-21-11(19)13(14,15)23-18-9-5-8(10-16-3-4-22-10)6-17(7-9)12(18)20/h3-5,9H,2,6-7H2,1H3/t9-/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 329.26 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 122678031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).