methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C16H24BNO4 — CID 140797231

IUPACmethyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCNCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC
InChIInChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)12-8-7-11(10-18-5)13(9-12)14(19)20-6/h7-9,18H,10H2,1-6H3
InChIKeyKRDKJMOKDYDUAX-UHFFFAOYSA-N
MW305.18 g/mol
LogP1.49
Rot. Bonds4

About methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 140797231) has the molecular formula C16H24BNO4 and a molecular weight of 305.18 g/mol. Its IUPAC name is methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID140797231
Molecular FormulaC16H24BNO4
Molecular Weight305.18 g/mol
Exact Mass305.18
IUPAC Namemethyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCNCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC
InChIInChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)12-8-7-11(10-18-5)13(9-12)14(19)20-6/h7-9,18H,10H2,1-6H3
InChIKeyKRDKJMOKDYDUAX-UHFFFAOYSA-N
XLogP1.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 178177095
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
methyl 2-(2-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172644151
methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353345
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 140797231) is methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CNCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC.
What is the InChIKey of methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is KRDKJMOKDYDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)12-8-7-11(10-18-5)13(9-12)14(19)20-6/h7-9,18H,10H2,1-6H3.
What are the key properties of methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 305.18 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 140797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).