tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate

C22H23F3N2O6 — CID 130337746

About tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate

tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate (PubChem CID 130337746) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate
• PubChem CID: 130337746
• Molecular Formula: C22H23F3N2O6
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.15
• IUPAC Name: tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)CCOC2
• InChI: InChI=1S/C22H23F3N2O6/c1-22(2,3)33-17(28)8-26-20(30)18-19(29)12-10-32-5-4-16(12)27(21(18)31)9-11-6-14(24)15(25)7-13(11)23/h6-7,29H,4-5,8-10H2,1-3H3,(H,26,30)
• InChIKey: KOKNWIIBNNQGHI-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate (CID 130337746) is tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)CCOC2.

What is the InChIKey of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate?

The InChIKey is KOKNWIIBNNQGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6/c1-22(2,3)33-17(28)8-26-20(30)18-19(29)12-10-32-5-4-16(12)27(21(18)31)9-11-6-14(24)15(25)7-13(11)23/h6-7,29H,4-5,8-10H2,1-3H3,(H,26,30).

What are the key properties of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate?

tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 468.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 130337746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).