tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate

C25H29F3N2O4S — CID 171802919

About tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 171802919) has the molecular formula C25H29F3N2O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
• PubChem CID: 171802919
• Molecular Formula: C25H29F3N2O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.18
• IUPAC Name: tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C25H29F3N2O4S/c1-25(2,3)34-24(31)30-19-10-16(11-19)23(29-35(4,32)33)21(30)12-14-6-5-7-20(22(14)28)15-8-17(26)13-18(27)9-15/h5-9,13,16,19,21,23,29H,10-12H2,1-4H3/t16?,19?,21-,23-/m0/s1
• InChIKey: BOTDWCISULAFQW-RLFOJTSGSA-N
• XLogP: 4.63
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate (CID 171802919) is tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?

The InChIKey is BOTDWCISULAFQW-RLFOJTSGSA-N. The full InChI is InChI=1S/C25H29F3N2O4S/c1-25(2,3)34-24(31)30-19-10-16(11-19)23(29-35(4,32)33)21(30)12-14-6-5-7-20(22(14)28)15-8-17(26)13-18(27)9-15/h5-9,13,16,19,21,23,29H,10-12H2,1-4H3/t16?,19?,21-,23-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?

tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 510.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 171802919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).