prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H21F2NO6 — CID 23242618

About prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23242618) has the molecular formula C22H21F2NO6 and a molecular weight of 433.41 g/mol. Its IUPAC name is prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23242618
• Molecular Formula: C22H21F2NO6
• Molecular Weight: 433.41 g/mol
• Exact Mass: 433.13
• IUPAC Name: prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccccc3)C(F)(F)[C@H]12
• InChI: InChI=1S/C22H21F2NO6/c1-4-11-29-20(27)17-16(14-9-7-6-8-10-14)22(23,24)18-15(19(26)25(17)18)13(3)31-21(28)30-12-5-2/h4-10,13,15,18H,1-2,11-12H2,3H3/t13-,15-,18+/m1/s1
• InChIKey: LTVFQHQOCARGBE-SIIHOXLZSA-N
• XLogP: 3.33
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.41
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23242618) is prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccccc3)C(F)(F)[C@H]12.

What is the InChIKey of prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is LTVFQHQOCARGBE-SIIHOXLZSA-N. The full InChI is InChI=1S/C22H21F2NO6/c1-4-11-29-20(27)17-16(14-9-7-6-8-10-14)22(23,24)18-15(19(26)25(17)18)13(3)31-21(28)30-12-5-2/h4-10,13,15,18H,1-2,11-12H2,3H3/t13-,15-,18+/m1/s1.

What are the key properties of prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 433.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23242618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).