tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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

C41H58F5N7O9S2 — CID 159167590

About tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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

tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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 159167590) has the molecular formula C41H58F5N7O9S2 and a molecular weight of 952.08 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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.

Molecular Properties

• Compound Name: tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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: 159167590
• Molecular Formula: C41H58F5N7O9S2
• Molecular Weight: 952.08 g/mol
• Exact Mass: 951.37
• IUPAC Name: tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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
• SMILES: CC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2CC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O.CC(C)(C)OC(=O)N1C[C@H](CCc2c(N)cncc2F)N2C[C@H]1CCCS2(=O)=O
• InChI: InChI=1S/C22H29F4N3O5S.C19H29FN4O4S/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;1-19(2,3)28-18(25)23-11-14(6-7-15-16(20)9-22-10-17(15)21)24-12-13(23)5-4-8-29(24,26)27/h10-11,15-16H,4-9,12-13H2,1-3H3;9-10,13-14H,4-8,11-12,21H2,1-3H3/t15-,16+;13-,14+/m11/s1
• InChIKey: KLGSFJZAZAEDKB-UBLCZPGJSA-N
• XLogP: 5.39
• TPSA: 202.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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?

The IUPAC name of tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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 (CID 159167590) is tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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.

What is the SMILES notation for tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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?

The canonical SMILES for tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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 is CC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2CC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O.CC(C)(C)OC(=O)N1C[C@H](CCc2c(N)cncc2F)N2C[C@H]1CCCS2(=O)=O.

What is the InChIKey of tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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?

The InChIKey is KLGSFJZAZAEDKB-UBLCZPGJSA-N. The full InChI is InChI=1S/C22H29F4N3O5S.C19H29FN4O4S/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;1-19(2,3)28-18(25)23-11-14(6-7-15-16(20)9-22-10-17(15)21)24-12-13(23)5-4-8-29(24,26)27/h10-11,15-16H,4-9,12-13H2,1-3H3;9-10,13-14H,4-8,11-12,21H2,1-3H3/t15-,16+;13-,14+/m11/s1.

What are the key properties of tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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?

tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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 952.08 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-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 is sourced from PubChem (CID 159167590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).