methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C16H20F3N2O7P — CID 129226736

About methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129226736) has the molecular formula C16H20F3N2O7P and a molecular weight of 440.31 g/mol. Its IUPAC name is methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 129226736
• Molecular Formula: C16H20F3N2O7P
• Molecular Weight: 440.31 g/mol
• Exact Mass: 440.10
• IUPAC Name: methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P@](=O)(Oc2ccc(C(F)(F)F)nc2)OCC1(C)C
• InChI: InChI=1S/C16H20F3N2O7P/c1-15(2)9-26-29(24,27-10-4-5-11(21-8-10)16(17,18)19)28-13(15)14(23)20-7-6-12(22)25-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,23)/t13-,29-/m0/s1
• InChIKey: PVYDLTFDCMDFLC-YBKRRLQSSA-N
• XLogP: 2.71
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.31
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129226736) is methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@](=O)(Oc2ccc(C(F)(F)F)nc2)OCC1(C)C.

What is the InChIKey of methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is PVYDLTFDCMDFLC-YBKRRLQSSA-N. The full InChI is InChI=1S/C16H20F3N2O7P/c1-15(2)9-26-29(24,27-10-4-5-11(21-8-10)16(17,18)19)28-13(15)14(23)20-7-6-12(22)25-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,23)/t13-,29-/m0/s1.

What are the key properties of methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 440.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129226736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).