2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate

C10H13F2N2O5- — CID 142408886

IUPAC2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
SMILESCOC[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)[O-]
InChIInChI=1S/C10H14F2N2O5/c1-18-5-7-3-2-6-4-13(7)9(17)14(6)19-10(11,12)8(15)16/h6-7H,2-5H2,1H3,(H,15,16)/p-1/t6-,7+/m1/s1
InChIKeyBNNZEJSLIYENPM-RQJHMYQMSA-M
MW279.22 g/mol
LogP-0.82
Rot. Bonds5

About 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate

2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate (PubChem CID 142408886) has the molecular formula C10H13F2N2O5- and a molecular weight of 279.22 g/mol. Its IUPAC name is 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
PubChem CID142408886
Molecular FormulaC10H13F2N2O5-
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
SMILESCOC[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)[O-]
InChIInChI=1S/C10H14F2N2O5/c1-18-5-7-3-2-6-4-13(7)9(17)14(6)19-10(11,12)8(15)16/h6-7H,2-5H2,1H3,(H,15,16)/p-1/t6-,7+/m1/s1
InChIKeyBNNZEJSLIYENPM-RQJHMYQMSA-M
XLogP-0.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The IUPAC name of 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate (CID 142408886) is 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate is COC[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The InChIKey is BNNZEJSLIYENPM-RQJHMYQMSA-M. The full InChI is InChI=1S/C10H14F2N2O5/c1-18-5-7-3-2-6-4-13(7)9(17)14(6)19-10(11,12)8(15)16/h6-7H,2-5H2,1H3,(H,15,16)/p-1/t6-,7+/m1/s1.
What are the key properties of 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate has a molecular weight of 279.22 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate is sourced from PubChem (CID 142408886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).