1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H24F2N2O6S — CID 139708266

About 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139708266) has the molecular formula C19H24F2N2O6S and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139708266
• Molecular Formula: C19H24F2N2O6S
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.13
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(/C=C/C(F)F)CS[C@@H]2[C@H](N)C(=O)N12
• InChI: InChI=1S/C19H24F2N2O6S/c1-10(28-19(26)29-12-5-3-2-4-6-12)27-18(25)15-11(7-8-13(20)21)9-30-17-14(22)16(24)23(15)17/h7-8,10,12-14,17H,2-6,9,22H2,1H3/b8-7+/t10?,14-,17-/m1/s1
• InChIKey: IRLNHPPVSUWTTI-MDBFXSTASA-N
• XLogP: 2.68
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139708266) is 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(/C=C/C(F)F)CS[C@@H]2[C@H](N)C(=O)N12.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IRLNHPPVSUWTTI-MDBFXSTASA-N. The full InChI is InChI=1S/C19H24F2N2O6S/c1-10(28-19(26)29-12-5-3-2-4-6-12)27-18(25)15-11(7-8-13(20)21)9-30-17-14(22)16(24)23(15)17/h7-8,10,12-14,17H,2-6,9,22H2,1H3/b8-7+/t10?,14-,17-/m1/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-amino-3-[(E)-3,3-difluoroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139708266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).