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

C11H8F2N3O5- — CID 154027461

IUPAC2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESO=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)[O-]
InChIInChI=1S/C11H9F2N3O5/c12-11(13,9(17)18)21-16-7-3-6(8-14-1-2-20-8)4-15(5-7)10(16)19/h1-3,7H,4-5H2,(H,17,18)/p-1
InChIKeyKIWAAFCTUBLSGM-UHFFFAOYSA-M
MW300.20 g/mol
LogP-0.55
Rot. Bonds4

About 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

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 (PubChem CID 154027461) has the molecular formula C11H8F2N3O5- and a molecular weight of 300.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID154027461
Molecular FormulaC11H8F2N3O5-
Molecular Weight300.20 g/mol
Exact Mass300.04
IUPAC Name2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESO=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)[O-]
InChIInChI=1S/C11H9F2N3O5/c12-11(13,9(17)18)21-16-7-3-6(8-14-1-2-20-8)4-15(5-7)10(16)19/h1-3,7H,4-5H2,(H,17,18)/p-1
InChIKeyKIWAAFCTUBLSGM-UHFFFAOYSA-M
XLogP-0.55
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 154027461) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)[O-].
What is the InChIKey of 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?
The InChIKey is KIWAAFCTUBLSGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F2N3O5/c12-11(13,9(17)18)21-16-7-3-6(8-14-1-2-20-8)4-15(5-7)10(16)19/h1-3,7H,4-5H2,(H,17,18)/p-1.
What are the key properties of 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?
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 has a molecular weight of 300.20 g/mol, XLogP of -0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154027461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).