tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate

C24H32BN3O4 — CID 66863847

IUPACtert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c2ccccc21
InChIInChI=1S/C24H32BN3O4/c1-22(2,3)30-21(29)28-15-14-27(18-10-8-9-11-19(18)28)20-13-12-17(16-26-20)25-31-23(4,5)24(6,7)32-25/h8-13,16H,14-15H2,1-7H3
InChIKeyFPEMGFLDGWHARB-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 66863847) has the molecular formula C24H32BN3O4 and a molecular weight of 437.35 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID66863847
Molecular FormulaC24H32BN3O4
Molecular Weight437.35 g/mol
Exact Mass437.25
IUPAC Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c2ccccc21
InChIInChI=1S/C24H32BN3O4/c1-22(2,3)30-21(29)28-15-14-27(18-10-8-9-11-19(18)28)20-13-12-17(16-26-20)25-31-23(4,5)24(6,7)32-25/h8-13,16H,14-15H2,1-7H3
InChIKeyFPEMGFLDGWHARB-UHFFFAOYSA-N
XLogP4.27
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 66863847) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c2ccccc21.
What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is FPEMGFLDGWHARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BN3O4/c1-22(2,3)30-21(29)28-15-14-27(18-10-8-9-11-19(18)28)20-13-12-17(16-26-20)25-31-23(4,5)24(6,7)32-25/h8-13,16H,14-15H2,1-7H3.
What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 437.35 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 66863847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).