tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate

C20H25BO4 — CID 122374191

IUPACtert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate
SMILESCC1(C)COB(c2ccc3c(C(=O)OC(C)(C)C)cccc3c2)OC1
InChIInChI=1S/C20H25BO4/c1-19(2,3)25-18(22)17-8-6-7-14-11-15(9-10-16(14)17)21-23-12-20(4,5)13-24-21/h6-11H,12-13H2,1-5H3
InChIKeyMDETXNJMWRJVAU-UHFFFAOYSA-N
MW340.23 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate

tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate (PubChem CID 122374191) has the molecular formula C20H25BO4 and a molecular weight of 340.23 g/mol. Its IUPAC name is tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate
PubChem CID122374191
Molecular FormulaC20H25BO4
Molecular Weight340.23 g/mol
Exact Mass340.18
IUPAC Nametert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate
SMILESCC1(C)COB(c2ccc3c(C(=O)OC(C)(C)C)cccc3c2)OC1
InChIInChI=1S/C20H25BO4/c1-19(2,3)25-18(22)17-8-6-7-14-11-15(9-10-16(14)17)21-23-12-20(4,5)13-24-21/h6-11H,12-13H2,1-5H3
InChIKeyMDETXNJMWRJVAU-UHFFFAOYSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate?
The IUPAC name of tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate (CID 122374191) is tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate is CC1(C)COB(c2ccc3c(C(=O)OC(C)(C)C)cccc3c2)OC1.
What is the InChIKey of tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate?
The InChIKey is MDETXNJMWRJVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO4/c1-19(2,3)25-18(22)17-8-6-7-14-11-15(9-10-16(14)17)21-23-12-20(4,5)13-24-21/h6-11H,12-13H2,1-5H3.
What are the key properties of tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate?
tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate has a molecular weight of 340.23 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 122374191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).