tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate

C15H19BrF3NO5 — CID 126650372

IUPACtert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate
SMILESCOc1cn(C(CCOC(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1Br
InChIInChI=1S/C15H19BrF3NO5/c1-14(2,3)25-13(22)10(5-6-24-15(17,18)19)20-8-11(23-4)9(16)7-12(20)21/h7-8,10H,5-6H2,1-4H3
InChIKeyRXLNCIZFNINGBX-UHFFFAOYSA-N
MW430.22 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate

tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate (PubChem CID 126650372) has the molecular formula C15H19BrF3NO5 and a molecular weight of 430.22 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate
PubChem CID126650372
Molecular FormulaC15H19BrF3NO5
Molecular Weight430.22 g/mol
Exact Mass429.04
IUPAC Nametert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate
SMILESCOc1cn(C(CCOC(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1Br
InChIInChI=1S/C15H19BrF3NO5/c1-14(2,3)25-13(22)10(5-6-24-15(17,18)19)20-8-11(23-4)9(16)7-12(20)21/h7-8,10H,5-6H2,1-4H3
InChIKeyRXLNCIZFNINGBX-UHFFFAOYSA-N
XLogP3.43
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate?
The IUPAC name of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate (CID 126650372) is tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate.
What is the SMILES notation for tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate?
The canonical SMILES for tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate is COc1cn(C(CCOC(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1Br.
What is the InChIKey of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate?
The InChIKey is RXLNCIZFNINGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO5/c1-14(2,3)25-13(22)10(5-6-24-15(17,18)19)20-8-11(23-4)9(16)7-12(20)21/h7-8,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate?
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate has a molecular weight of 430.22 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)-4-(trifluoromethoxy)butanoate is sourced from PubChem (CID 126650372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).