sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate

C11H16FN2NaO6S — CID 171344086

IUPACsodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
SMILESO=C([O-])[C@@H](F)ON1C(=O)N2C[C@H]1CC[C@H]2[S@](=O)CCCO.[Na+]
InChIInChI=1S/C11H17FN2O6S.Na/c12-9(10(16)17)20-14-7-2-3-8(13(6-7)11(14)18)21(19)5-1-4-15;/h7-9,15H,1-6H2,(H,16,17);/q;+1/p-1/t7-,8-,9+,21-;/m1./s1
InChIKeyJAACWBHDSAJONP-IBYVURQZSA-M
MW346.31 g/mol
LogP-4.68
Rot. Bonds7

About sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate

sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate (PubChem CID 171344086) has the molecular formula C11H16FN2NaO6S and a molecular weight of 346.31 g/mol. Its IUPAC name is sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate.

Molecular Properties

Compound Namesodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
PubChem CID171344086
Molecular FormulaC11H16FN2NaO6S
Molecular Weight346.31 g/mol
Exact Mass346.06
IUPAC Namesodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
SMILESO=C([O-])[C@@H](F)ON1C(=O)N2C[C@H]1CC[C@H]2[S@](=O)CCCO.[Na+]
InChIInChI=1S/C11H17FN2O6S.Na/c12-9(10(16)17)20-14-7-2-3-8(13(6-7)11(14)18)21(19)5-1-4-15;/h7-9,15H,1-6H2,(H,16,17);/q;+1/p-1/t7-,8-,9+,21-;/m1./s1
InChIKeyJAACWBHDSAJONP-IBYVURQZSA-M
XLogP-4.68
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-4.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium (2R)-2-[[(2R,5R)-2-[(R)-cyanomethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 171347123
(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 171347293
(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid;2,2,2-trifluoroacetic acid
CID 171347654
(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 171346395
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
lithium 2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 175759453
2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 134352753
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 135208822
sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061138
sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 147552108

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The IUPAC name of sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate (CID 171344086) is sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate.
What is the SMILES notation for sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The canonical SMILES for sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate is O=C([O-])[C@@H](F)ON1C(=O)N2C[C@H]1CC[C@H]2[S@](=O)CCCO.[Na+].
What is the InChIKey of sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
The InChIKey is JAACWBHDSAJONP-IBYVURQZSA-M. The full InChI is InChI=1S/C11H17FN2O6S.Na/c12-9(10(16)17)20-14-7-2-3-8(13(6-7)11(14)18)21(19)5-1-4-15;/h7-9,15H,1-6H2,(H,16,17);/q;+1/p-1/t7-,8-,9+,21-;/m1./s1.
What are the key properties of sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate?
sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate has a molecular weight of 346.31 g/mol, XLogP of -4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-fluoro-2-[[(2R,5R)-2-[(R)-3-hydroxypropylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate is sourced from PubChem (CID 171344086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).