ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C15H23FN4O7S — CID 161090030

IUPACethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCOC(=O)[C@@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C15H23FN4O7S/c1-3-26-14(22)12(16)27-20-10-7-9(2)11(19(8-10)15(20)23)13(21)18-5-4-6-28(17,24)25/h7,10-12H,3-6,8H2,1-2H3,(H,18,21)(H2,17,24,25)/t10-,11+,12+/m1/s1
InChIKeyUHAWFODXTRWYJO-WOPDTQHZSA-N
MW422.44 g/mol
LogP-0.99
Rot. Bonds9

About ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 161090030) has the molecular formula C15H23FN4O7S and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID161090030
Molecular FormulaC15H23FN4O7S
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Nameethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCOC(=O)[C@@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C15H23FN4O7S/c1-3-26-14(22)12(16)27-20-10-7-9(2)11(19(8-10)15(20)23)13(21)18-5-4-6-28(17,24)25/h7,10-12H,3-6,8H2,1-2H3,(H,18,21)(H2,17,24,25)/t10-,11+,12+/m1/s1
InChIKeyUHAWFODXTRWYJO-WOPDTQHZSA-N
XLogP-0.99
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The IUPAC name of ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 161090030) is ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.
What is the SMILES notation for ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The canonical SMILES for ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CCOC(=O)[C@@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCCCS(N)(=O)=O.
What is the InChIKey of ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The InChIKey is UHAWFODXTRWYJO-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H23FN4O7S/c1-3-26-14(22)12(16)27-20-10-7-9(2)11(19(8-10)15(20)23)13(21)18-5-4-6-28(17,24)25/h7,10-12H,3-6,8H2,1-2H3,(H,18,21)(H2,17,24,25)/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 422.44 g/mol, XLogP of -0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 161090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).