3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C16H20F3NO5 — CID 67959258

IUPAC3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCOc1cc(C(C)C(C(=O)O)C(=O)OC(C)(C)C)cnc1C(F)(F)F
InChIInChI=1S/C16H20F3NO5/c1-8(11(13(21)22)14(23)25-15(2,3)4)9-6-10(24-5)12(20-7-9)16(17,18)19/h6-8,11H,1-5H3,(H,21,22)
InChIKeyWGKHSGZHJCQQEB-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.26
Rot. Bonds5

About 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 67959258) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID67959258
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCOc1cc(C(C)C(C(=O)O)C(=O)OC(C)(C)C)cnc1C(F)(F)F
InChIInChI=1S/C16H20F3NO5/c1-8(11(13(21)22)14(23)25-15(2,3)4)9-6-10(24-5)12(20-7-9)16(17,18)19/h6-8,11H,1-5H3,(H,21,22)
InChIKeyWGKHSGZHJCQQEB-UHFFFAOYSA-N
XLogP3.26
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 67959258) is 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is COc1cc(C(C)C(C(=O)O)C(=O)OC(C)(C)C)cnc1C(F)(F)F.
What is the InChIKey of 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is WGKHSGZHJCQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-8(11(13(21)22)14(23)25-15(2,3)4)9-6-10(24-5)12(20-7-9)16(17,18)19/h6-8,11H,1-5H3,(H,21,22).
What are the key properties of 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 363.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 67959258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).