prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H36F3N6O10S2+ — CID 57274280

About prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57274280) has the molecular formula C29H36F3N6O10S2+ and a molecular weight of 749.77 g/mol. Its IUPAC name is prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57274280
• Molecular Formula: C29H36F3N6O10S2+
• Molecular Weight: 749.77 g/mol
• Exact Mass: 749.19
• IUPAC Name: prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)Nc1nc(C(=NOC)C(=O)NC2C(=O)N3C(C(=O)OCC=C)=C([N+]4(OS(=O)(=O)C(F)(F)F)CC(C)CCC4C)CCC23)cs1
• InChI: InChI=1S/C29H35F3N6O10S2/c1-6-12-46-26(41)23-20(38(14-16(3)8-9-17(38)4)48-50(43,44)29(30,31)32)11-10-19-22(25(40)37(19)23)34-24(39)21(36-45-5)18-15-49-27(33-18)35-28(42)47-13-7-2/h6-7,15-17,19,22H,1-2,8-14H2,3-5H3,(H-,33,34,35,39,42)/p+1
• InChIKey: DHWNALLGDWNGJH-UHFFFAOYSA-O
• XLogP: 3.07
• TPSA: 191.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57274280) is prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)Nc1nc(C(=NOC)C(=O)NC2C(=O)N3C(C(=O)OCC=C)=C([N+]4(OS(=O)(=O)C(F)(F)F)CC(C)CCC4C)CCC23)cs1.

What is the InChIKey of prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DHWNALLGDWNGJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35F3N6O10S2/c1-6-12-46-26(41)23-20(38(14-16(3)8-9-17(38)4)48-50(43,44)29(30,31)32)11-10-19-22(25(40)37(19)23)34-24(39)21(36-45-5)18-15-49-27(33-18)35-28(42)47-13-7-2/h6-7,15-17,19,22H,1-2,8-14H2,3-5H3,(H-,33,34,35,39,42)/p+1.

What are the key properties of prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 749.77 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[2,5-dimethyl-1-(trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl]-7-[[2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57274280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).