benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate

C23H21F2N3O6 — CID 57052767

About benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate

benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57052767) has the molecular formula C23H21F2N3O6 and a molecular weight of 473.43 g/mol. Its IUPAC name is benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 57052767
• Molecular Formula: C23H21F2N3O6
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.14
• IUPAC Name: benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: O=C(COc1ccccc1)N[C@H]1C(=O)N2C1CN(C(=O)C(F)F)C2C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H21F2N3O6/c24-19(25)22(31)27-11-16-18(26-17(29)13-33-15-9-5-2-6-10-15)21(30)28(16)20(27)23(32)34-12-14-7-3-1-4-8-14/h1-10,16,18-20H,11-13H2,(H,26,29)/t16?,18-,20?/m1/s1
• InChIKey: XVYUXMRMMNYUJM-KGXSXCIVSA-N
• XLogP: 0.94
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 57052767) is benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate is O=C(COc1ccccc1)N[C@H]1C(=O)N2C1CN(C(=O)C(F)F)C2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is XVYUXMRMMNYUJM-KGXSXCIVSA-N. The full InChI is InChI=1S/C23H21F2N3O6/c24-19(25)22(31)27-11-16-18(26-17(29)13-33-15-9-5-2-6-10-15)21(30)28(16)20(27)23(32)34-12-14-7-3-1-4-8-14/h1-10,16,18-20H,11-13H2,(H,26,29)/t16?,18-,20?/m1/s1.

What are the key properties of benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 473.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57052767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).