[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate

C20H24FN3O11S — CID 175806872

IUPAC[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate
SMILESCCC(=O)OCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)OC(=O)c1c(OC)ccc(F)c1OC
InChIInChI=1S/C20H24FN3O11S/c1-4-15(25)33-10-22-18(26)13-7-5-11-9-23(13)20(28)24(11)35-36(29,30)34-19(27)16-14(31-2)8-6-12(21)17(16)32-3/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,22,26)/t11-,13+/m1/s1
InChIKeyPXKDQHVMLHPVAN-YPMHNXCESA-N
MW533.49 g/mol
LogP0.47
Rot. Bonds10

About [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate

[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate (PubChem CID 175806872) has the molecular formula C20H24FN3O11S and a molecular weight of 533.49 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate
PubChem CID175806872
Molecular FormulaC20H24FN3O11S
Molecular Weight533.49 g/mol
Exact Mass533.11
IUPAC Name[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate
SMILESCCC(=O)OCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)OC(=O)c1c(OC)ccc(F)c1OC
InChIInChI=1S/C20H24FN3O11S/c1-4-15(25)33-10-22-18(26)13-7-5-11-9-23(13)20(28)24(11)35-36(29,30)34-19(27)16-14(31-2)8-6-12(21)17(16)32-3/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,22,26)/t11-,13+/m1/s1
InChIKeyPXKDQHVMLHPVAN-YPMHNXCESA-N
XLogP0.47
TPSA167.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate?
The IUPAC name of [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate (CID 175806872) is [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate is CCC(=O)OCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)OC(=O)c1c(OC)ccc(F)c1OC.
What is the InChIKey of [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate?
The InChIKey is PXKDQHVMLHPVAN-YPMHNXCESA-N. The full InChI is InChI=1S/C20H24FN3O11S/c1-4-15(25)33-10-22-18(26)13-7-5-11-9-23(13)20(28)24(11)35-36(29,30)34-19(27)16-14(31-2)8-6-12(21)17(16)32-3/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,22,26)/t11-,13+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate?
[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate has a molecular weight of 533.49 g/mol, XLogP of 0.47, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 3-fluoro-2,6-dimethoxybenzoate is sourced from PubChem (CID 175806872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).