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

C11H9F2N3O5 — CID 134392467

IUPAC2,2-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
SMILESO=C1N2CC(c3ncco3)=C[C@H](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)/t7-/m1/s1
InChIKeyKIWAAFCTUBLSGM-SSDOTTSWSA-N
MW301.20 g/mol
LogP0.79
Rot. Bonds4

About 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

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 (PubChem CID 134392467) has the molecular formula C11H9F2N3O5 and a molecular weight of 301.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID134392467
Molecular FormulaC11H9F2N3O5
Molecular Weight301.20 g/mol
Exact Mass301.05
IUPAC Name2,2-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
SMILESO=C1N2CC(c3ncco3)=C[C@H](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)/t7-/m1/s1
InChIKeyKIWAAFCTUBLSGM-SSDOTTSWSA-N
XLogP0.79
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N2CC(c3ncco3)=C[C@H](C2)N1OC(F)(F)C(=O)O.
What is the InChIKey of 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?
The InChIKey is KIWAAFCTUBLSGM-SSDOTTSWSA-N. 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)/t7-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 301.20 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134392467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).