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

C21H34BNO7 — CID 140813934

IUPACtert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate
SMILESCOCCC(C(=O)OC(C)(C)C)n1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1=O
InChIInChI=1S/C21H34BNO7/c1-19(2,3)28-18(25)15(10-11-26-8)23-13-16(27-9)14(12-17(23)24)22-29-20(4,5)21(6,7)30-22/h12-13,15H,10-11H2,1-9H3
InChIKeyZCJZHEKMNLAORA-UHFFFAOYSA-N
MW423.32 g/mol
LogP2.08
Rot. Bonds7

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

tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate (PubChem CID 140813934) has the molecular formula C21H34BNO7 and a molecular weight of 423.32 g/mol. Its IUPAC name is tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate
PubChem CID140813934
Molecular FormulaC21H34BNO7
Molecular Weight423.32 g/mol
Exact Mass423.24
IUPAC Nametert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate
SMILESCOCCC(C(=O)OC(C)(C)C)n1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1=O
InChIInChI=1S/C21H34BNO7/c1-19(2,3)28-18(25)15(10-11-26-8)23-13-16(27-9)14(12-17(23)24)22-29-20(4,5)21(6,7)30-22/h12-13,15H,10-11H2,1-9H3
InChIKeyZCJZHEKMNLAORA-UHFFFAOYSA-N
XLogP2.08
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 52.08
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 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate?
The IUPAC name of tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate (CID 140813934) is tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate.
What is the SMILES notation for tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate?
The canonical SMILES for tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate is COCCC(C(=O)OC(C)(C)C)n1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1=O.
What is the InChIKey of tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate?
The InChIKey is ZCJZHEKMNLAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO7/c1-19(2,3)28-18(25)15(10-11-26-8)23-13-16(27-9)14(12-17(23)24)22-29-20(4,5)21(6,7)30-22/h12-13,15H,10-11H2,1-9H3.
What are the key properties of tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate?
tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate has a molecular weight of 423.32 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]butanoate is sourced from PubChem (CID 140813934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).