tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C22H29F4N3O5S — CID 159167591

About tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 159167591) has the molecular formula C22H29F4N3O5S and a molecular weight of 523.55 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
• PubChem CID: 159167591
• Molecular Formula: C22H29F4N3O5S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.18
• IUPAC Name: tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2CC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O
• InChI: InChI=1S/C22H29F4N3O5S/c1-21(2,3)34-20(31)28-12-16(29-13-15(28)5-4-8-35(29,32)33)6-7-17-14(10-27-11-18(17)23)9-19(30)22(24,25)26/h10-11,15-16H,4-9,12-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: CNESDBKYPYHVMZ-CVEARBPZSA-N
• XLogP: 3.24
• TPSA: 96.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

The IUPAC name of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 159167591) is tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

What is the SMILES notation for tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

The canonical SMILES for tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2CC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O.

What is the InChIKey of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

The InChIKey is CNESDBKYPYHVMZ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H29F4N3O5S/c1-21(2,3)34-20(31)28-12-16(29-13-15(28)5-4-8-35(29,32)33)6-7-17-14(10-27-11-18(17)23)9-19(30)22(24,25)26/h10-11,15-16H,4-9,12-13H2,1-3H3/t15-,16+/m1/s1.

What are the key properties of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 159167591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).