[(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate

C25H28F2N2O5S — CID 174302785

About [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate

[(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate (PubChem CID 174302785) has the molecular formula C25H28F2N2O5S and a molecular weight of 506.57 g/mol. Its IUPAC name is [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
• PubChem CID: 174302785
• Molecular Formula: C25H28F2N2O5S
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.17
• IUPAC Name: [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F
• InChI: InChI=1S/C25H28F2N2O5S/c1-14(34-15(2)30)25(31)29-20-10-18(11-20)24(28-35(3,32)33)22(29)12-17-9-19(26)13-21(23(17)27)16-7-5-4-6-8-16/h4-9,13-14,18,20,22,24,28H,10-12H2,1-3H3/t14-,18?,20?,22+,24+/m1/s1
• InChIKey: OHISRBMBMKDSPL-FKSZZWFZSA-N
• XLogP: 3.03
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate (CID 174302785) is [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F.

What is the InChIKey of [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?

The InChIKey is OHISRBMBMKDSPL-FKSZZWFZSA-N. The full InChI is InChI=1S/C25H28F2N2O5S/c1-14(34-15(2)30)25(31)29-20-10-18(11-20)24(28-35(3,32)33)22(29)12-17-9-19(26)13-21(23(17)27)16-7-5-4-6-8-16/h4-9,13-14,18,20,22,24,28H,10-12H2,1-3H3/t14-,18?,20?,22+,24+/m1/s1.

What are the key properties of [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?

[(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 506.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 174302785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).