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

C10H13F2N2NaO5 — CID 153312533

IUPACsodium 2,2-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-].[Na+]
InChIInChI=1S/C10H14F2N2O5.Na/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);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyQRIYQNFEDWJFIN-HHQFNNIRSA-M
MW302.21 g/mol
LogP-3.82
Rot. Bonds5

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

sodium 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate (PubChem CID 153312533) has the molecular formula C10H13F2N2NaO5 and a molecular weight of 302.21 g/mol. Its IUPAC name is sodium 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate.

Molecular Properties

Compound Namesodium 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
PubChem CID153312533
Molecular FormulaC10H13F2N2NaO5
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Namesodium 2,2-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-].[Na+]
InChIInChI=1S/C10H14F2N2O5.Na/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);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyQRIYQNFEDWJFIN-HHQFNNIRSA-M
XLogP-3.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-3.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 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 sodium 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate (CID 153312533) is sodium 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 sodium 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 sodium 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-].[Na+].
What is the InChIKey of sodium 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The InChIKey is QRIYQNFEDWJFIN-HHQFNNIRSA-M. The full InChI is InChI=1S/C10H14F2N2O5.Na/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);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium 2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
sodium 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 302.21 g/mol, XLogP of -3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 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 153312533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).