[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate

C18H17F3N2O7S — CID 59541611

IUPAC[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
SMILESCC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C18H17F3N2O7S/c1-10(24)16-13(30-31(27,28)18(19,20)21)8-7-12-15(17(26)23(12)16)22-14(25)9-29-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,22,25)/t12?,15-/m0/s1
InChIKeyRZYYEDMKXQYEKS-CVRLYYSRSA-N
MW462.40 g/mol
LogP1.22
Rot. Bonds7

About [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate

[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate (PubChem CID 59541611) has the molecular formula C18H17F3N2O7S and a molecular weight of 462.40 g/mol. Its IUPAC name is [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
PubChem CID59541611
Molecular FormulaC18H17F3N2O7S
Molecular Weight462.40 g/mol
Exact Mass462.07
IUPAC Name[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
SMILESCC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C18H17F3N2O7S/c1-10(24)16-13(30-31(27,28)18(19,20)21)8-7-12-15(17(26)23(12)16)22-14(25)9-29-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,22,25)/t12?,15-/m0/s1
InChIKeyRZYYEDMKXQYEKS-CVRLYYSRSA-N
XLogP1.22
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 19912855
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465
(6S,7S)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10688124
(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10551476
3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56999145
(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596048
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421
3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54038488
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
(6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87390814

Frequently Asked Questions

What is the IUPAC name of [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate (CID 59541611) is [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate is CC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC2[C@H](NC(=O)COc3ccccc3)C(=O)N12.
What is the InChIKey of [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate?
The InChIKey is RZYYEDMKXQYEKS-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H17F3N2O7S/c1-10(24)16-13(30-31(27,28)18(19,20)21)8-7-12-15(17(26)23(12)16)22-14(25)9-29-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,22,25)/t12?,15-/m0/s1.
What are the key properties of [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate?
[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate has a molecular weight of 462.40 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59541611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).