tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate

C21H31BF3NO7 — CID 140905060

IUPACtert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate
SMILESCOc1cn(C(CCOC(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BF3NO7/c1-18(2,3)31-17(28)14(9-10-30-21(23,24)25)26-12-15(29-8)13(11-16(26)27)22-32-19(4,5)20(6,7)33-22/h11-12,14H,9-10H2,1-8H3
InChIKeyREKIFPNWHYVPIX-UHFFFAOYSA-N
MW477.29 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate

tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate (PubChem CID 140905060) has the molecular formula C21H31BF3NO7 and a molecular weight of 477.29 g/mol. Its IUPAC name is tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate
PubChem CID140905060
Molecular FormulaC21H31BF3NO7
Molecular Weight477.29 g/mol
Exact Mass477.21
IUPAC Nametert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate
SMILESCOc1cn(C(CCOC(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BF3NO7/c1-18(2,3)31-17(28)14(9-10-30-21(23,24)25)26-12-15(29-8)13(11-16(26)27)22-32-19(4,5)20(6,7)33-22/h11-12,14H,9-10H2,1-8H3
InChIKeyREKIFPNWHYVPIX-UHFFFAOYSA-N
XLogP2.97
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate?
The IUPAC name of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate (CID 140905060) is tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate.
What is the SMILES notation for tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate?
The canonical SMILES for tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate is COc1cn(C(CCOC(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate?
The InChIKey is REKIFPNWHYVPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BF3NO7/c1-18(2,3)31-17(28)14(9-10-30-21(23,24)25)26-12-15(29-8)13(11-16(26)27)22-32-19(4,5)20(6,7)33-22/h11-12,14H,9-10H2,1-8H3.
What are the key properties of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate?
tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate has a molecular weight of 477.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-4-(trifluoromethoxy)butanoate is sourced from PubChem (CID 140905060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).