(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate

C16H17F3N2O8S2 — CID 10838633

IUPAC(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
SMILESC[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16N2O5S.CHF3O3S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22;2-1(3,4)8(5,6)7/h2-8,12-13H,9-10H2,1H3;(H,5,6,7)/b6-5+;/t12-,13+,15+;/m1./s1
InChIKeyGNFLSCHXXGDGTG-GHTMCSQZSA-N
MW486.45 g/mol
LogP-0.22
Rot. Bonds4

About (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate (PubChem CID 10838633) has the molecular formula C16H17F3N2O8S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
PubChem CID10838633
Molecular FormulaC16H17F3N2O8S2
Molecular Weight486.45 g/mol
Exact Mass486.04
IUPAC Name(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
SMILESC[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16N2O5S.CHF3O3S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22;2-1(3,4)8(5,6)7/h2-8,12-13H,9-10H2,1H3;(H,5,6,7)/b6-5+;/t12-,13+,15+;/m1./s1
InChIKeyGNFLSCHXXGDGTG-GHTMCSQZSA-N
XLogP-0.22
TPSA152.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate?
The IUPAC name of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate (CID 10838633) is (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate.
What is the SMILES notation for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate?
The canonical SMILES for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate is C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate?
The InChIKey is GNFLSCHXXGDGTG-GHTMCSQZSA-N. The full InChI is InChI=1S/C15H16N2O5S.CHF3O3S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22;2-1(3,4)8(5,6)7/h2-8,12-13H,9-10H2,1H3;(H,5,6,7)/b6-5+;/t12-,13+,15+;/m1./s1.
What are the key properties of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate?
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate has a molecular weight of 486.45 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate is sourced from PubChem (CID 10838633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).