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

C19H25FN4O4S — CID 118366683

About tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-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)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 118366683) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-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)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
• PubChem CID: 118366683
• Molecular Formula: C19H25FN4O4S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.16
• IUPAC Name: tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](C#Cc2c(N)cncc2F)N2C[C@H]1CCCS2(=O)=O
• InChI: InChI=1S/C19H25FN4O4S/c1-19(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/h9-10,13-14H,4-5,8,11-12,21H2,1-3H3/t13-,14+/m1/s1
• InChIKey: AMVDIPSGVKCRCX-KGLIPLIRSA-N
• XLogP: 1.57
• TPSA: 105.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-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)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 118366683) is tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-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)ethynyl]-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)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C#Cc2c(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)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

The InChIKey is AMVDIPSGVKCRCX-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-19(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/h9-10,13-14H,4-5,8,11-12,21H2,1-3H3/t13-,14+/m1/s1.

What are the key properties of tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-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)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 118366683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).