3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate

C19H27BO6 — CID 154704853

IUPAC3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27BO6/c1-17(2,3)24-16(22)13-9-12(15(21)23-8)10-14(11-13)20-25-18(4,5)19(6,7)26-20/h9-11H,1-8H3
InChIKeySVXFJNMGHBTXKS-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.73
Rot. Bonds3

About 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate (PubChem CID 154704853) has the molecular formula C19H27BO6 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
PubChem CID154704853
Molecular FormulaC19H27BO6
Molecular Weight362.23 g/mol
Exact Mass362.19
IUPAC Name3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27BO6/c1-17(2,3)24-16(22)13-9-12(15(21)23-8)10-14(11-13)20-25-18(4,5)19(6,7)26-20/h9-11H,1-8H3
InChIKeySVXFJNMGHBTXKS-UHFFFAOYSA-N
XLogP2.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.73
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-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
CID 159025030
CID 159025030
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155660171
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
CID 171646387

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate (CID 154704853) is 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate?
The InChIKey is SVXFJNMGHBTXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO6/c1-17(2,3)24-16(22)13-9-12(15(21)23-8)10-14(11-13)20-25-18(4,5)19(6,7)26-20/h9-11H,1-8H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate has a molecular weight of 362.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 154704853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).