(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

C12H17FN4O7S — CID 155922452

IUPAC(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCS(N)(=O)=O
InChIInChI=1S/C12H17FN4O7S/c1-6-4-7-5-16(12(21)17(7)24-9(13)11(19)20)8(6)10(18)15-2-3-25(14,22)23/h4,7-9H,2-3,5H2,1H3,(H,15,18)(H,19,20)(H2,14,22,23)/t7-,8-,9+/m0/s1
InChIKeyYFHXDSIOXRFREU-XHNCKOQMSA-N
MW380.35 g/mol
LogP-1.86
Rot. Bonds7

About (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 155922452) has the molecular formula C12H17FN4O7S and a molecular weight of 380.35 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
PubChem CID155922452
Molecular FormulaC12H17FN4O7S
Molecular Weight380.35 g/mol
Exact Mass380.08
IUPAC Name(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCS(N)(=O)=O
InChIInChI=1S/C12H17FN4O7S/c1-6-4-7-5-16(12(21)17(7)24-9(13)11(19)20)8(6)10(18)15-2-3-25(14,22)23/h4,7-9H,2-3,5H2,1H3,(H,15,18)(H,19,20)(H2,14,22,23)/t7-,8-,9+/m0/s1
InChIKeyYFHXDSIOXRFREU-XHNCKOQMSA-N
XLogP-1.86
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-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 (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The IUPAC name of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 155922452) is (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.
What is the SMILES notation for (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The canonical SMILES for (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCS(N)(=O)=O.
What is the InChIKey of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The InChIKey is YFHXDSIOXRFREU-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H17FN4O7S/c1-6-4-7-5-16(12(21)17(7)24-9(13)11(19)20)8(6)10(18)15-2-3-25(14,22)23/h4,7-9H,2-3,5H2,1H3,(H,15,18)(H,19,20)(H2,14,22,23)/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 380.35 g/mol, XLogP of -1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 155922452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).