prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H25FN2O6 — CID 15117396

About prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15117396) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 15117396
• Molecular Formula: C20H25FN2O6
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.17
• IUPAC Name: prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C([C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C20H25FN2O6/c1-4-6-28-19(26)17-13(9-15-16(11(3)24)18(25)23(15)17)14-8-12(21)10-22(14)20(27)29-7-5-2/h4-5,11-12,14-16,24H,1-2,6-10H2,3H3/t11-,12?,14+,15-,16-/m1/s1
• InChIKey: FXNIDEUYHJFEAT-RBEKQUPBSA-N
• XLogP: 1.32
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
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 (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15117396) is prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C([C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

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

The InChIKey is FXNIDEUYHJFEAT-RBEKQUPBSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-4-6-28-19(26)17-13(9-15-16(11(3)24)18(25)23(15)17)14-8-12(21)10-22(14)20(27)29-7-5-2/h4-5,11-12,14-16,24H,1-2,6-10H2,3H3/t11-,12?,14+,15-,16-/m1/s1.

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

prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15117396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).