3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate

C16H20F3NO5 — CID 68992691

IUPAC3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1cnc(C(F)(F)F)c(OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO5/c1-15(2,3)25-14(22)10(13(21)24-5)6-9-7-11(23-4)12(20-8-9)16(17,18)19/h7-8,10H,6H2,1-5H3
InChIKeyGYBGYKGHLSSFLR-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.78
Rot. Bonds5

About 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate (PubChem CID 68992691) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate
PubChem CID68992691
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1cnc(C(F)(F)F)c(OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO5/c1-15(2,3)25-14(22)10(13(21)24-5)6-9-7-11(23-4)12(20-8-9)16(17,18)19/h7-8,10H,6H2,1-5H3
InChIKeyGYBGYKGHLSSFLR-UHFFFAOYSA-N
XLogP2.78
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate (CID 68992691) is 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate is COC(=O)C(Cc1cnc(C(F)(F)F)c(OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate?
The InChIKey is GYBGYKGHLSSFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(22)10(13(21)24-5)6-9-7-11(23-4)12(20-8-9)16(17,18)19/h7-8,10H,6H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate has a molecular weight of 363.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate is sourced from PubChem (CID 68992691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).