sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate

C10H11FN3NaO5S — CID 171347123

IUPACsodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
SMILESN#CC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+]
InChIInChI=1S/C10H12FN3O5S.Na/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17;/h6-8H,1-2,4-5H2,(H,15,16);/q;+1/p-1/t6-,7-,8+,20-;/m1./s1
InChIKeyLMSKFSDNVOWVTP-FNESVVIISA-M
MW327.27 g/mol
LogP-4.53
Rot. Bonds5

About sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate

sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate (PubChem CID 171347123) has the molecular formula C10H11FN3NaO5S and a molecular weight of 327.27 g/mol. Its IUPAC name is sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate.

Molecular Properties

Compound Namesodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
PubChem CID171347123
Molecular FormulaC10H11FN3NaO5S
Molecular Weight327.27 g/mol
Exact Mass327.03
IUPAC Namesodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
SMILESN#CC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+]
InChIInChI=1S/C10H12FN3O5S.Na/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17;/h6-8H,1-2,4-5H2,(H,15,16);/q;+1/p-1/t6-,7-,8+,20-;/m1./s1
InChIKeyLMSKFSDNVOWVTP-FNESVVIISA-M
XLogP-4.53
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-4.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate?
The IUPAC name of sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate (CID 171347123) is sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate.
What is the SMILES notation for sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate?
The canonical SMILES for sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate is N#CC[S@@](=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate?
The InChIKey is LMSKFSDNVOWVTP-FNESVVIISA-M. The full InChI is InChI=1S/C10H12FN3O5S.Na/c11-8(9(15)16)19-14-6-1-2-7(20(18)4-3-12)13(5-6)10(14)17;/h6-8H,1-2,4-5H2,(H,15,16);/q;+1/p-1/t6-,7-,8+,20-;/m1./s1.
What are the key properties of sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate?
sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate has a molecular weight of 327.27 g/mol, XLogP of -4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate is sourced from PubChem (CID 171347123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).