ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate

C20H35BN2O6 — CID 172643955

IUPACditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H35BN2O6/c1-17(2,3)26-15(24)22-11-12-23(16(25)27-18(4,5)6)14(13-22)21-28-19(7,8)20(9,10)29-21/h13H,11-12H2,1-10H3
InChIKeyZMBIYWSPNKTGCL-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.95
Rot. Bonds1

About ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate

ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate (PubChem CID 172643955) has the molecular formula C20H35BN2O6 and a molecular weight of 410.32 g/mol. Its IUPAC name is ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
PubChem CID172643955
Molecular FormulaC20H35BN2O6
Molecular Weight410.32 g/mol
Exact Mass410.26
IUPAC Nameditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H35BN2O6/c1-17(2,3)26-15(24)22-11-12-23(16(25)27-18(4,5)6)14(13-22)21-28-19(7,8)20(9,10)29-21/h13H,11-12H2,1-10H3
InChIKeyZMBIYWSPNKTGCL-UHFFFAOYSA-N
XLogP3.95
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 166140914
tert-butyl 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 77134547
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate
CID 162424692
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl (1S,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 99866949
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
CID 155894590
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
CID 172644306
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863847

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate (CID 172643955) is ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
The InChIKey is ZMBIYWSPNKTGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BN2O6/c1-17(2,3)26-15(24)22-11-12-23(16(25)27-18(4,5)6)14(13-22)21-28-19(7,8)20(9,10)29-21/h13H,11-12H2,1-10H3.
What are the key properties of ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate has a molecular weight of 410.32 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate is sourced from PubChem (CID 172643955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).