methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate

C20H24BNO4 — CID 11428145

IUPACmethyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1N
InChIInChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)15-9-6-13(7-10-15)14-8-11-17(22)16(12-14)18(23)24-5/h6-12H,22H2,1-5H3
InChIKeyVWORDYWQNKMTLY-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.02
Rot. Bonds3

About methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate

methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (PubChem CID 11428145) has the molecular formula C20H24BNO4 and a molecular weight of 353.23 g/mol. Its IUPAC name is methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
PubChem CID11428145
Molecular FormulaC20H24BNO4
Molecular Weight353.23 g/mol
Exact Mass353.18
IUPAC Namemethyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1N
InChIInChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)15-9-6-13(7-10-15)14-8-11-17(22)16(12-14)18(23)24-5/h6-12H,22H2,1-5H3
InChIKeyVWORDYWQNKMTLY-UHFFFAOYSA-N
XLogP3.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 170906261
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
CID 159025030
CID 159025030
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The IUPAC name of methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (CID 11428145) is methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is COC(=O)c1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The InChIKey is VWORDYWQNKMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)15-9-6-13(7-10-15)14-8-11-17(22)16(12-14)18(23)24-5/h6-12H,22H2,1-5H3.
What are the key properties of methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate has a molecular weight of 353.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is sourced from PubChem (CID 11428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).