methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate

C18H26BNO4 — CID 170806835

IUPACmethyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C18H26BNO4/c1-12-9-14(16(21)22-6)8-7-13(12)10-15(11-20)19-23-17(2,3)18(4,5)24-19/h7-10H,11,20H2,1-6H3
InChIKeyNXNICSBVQYWFNL-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.76
Rot. Bonds4

About methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate

methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate (PubChem CID 170806835) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate
PubChem CID170806835
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Namemethyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C18H26BNO4/c1-12-9-14(16(21)22-6)8-7-13(12)10-15(11-20)19-23-17(2,3)18(4,5)24-19/h7-10H,11,20H2,1-6H3
InChIKeyNXNICSBVQYWFNL-UHFFFAOYSA-N
XLogP2.76
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.76
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 3-amino-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170802029
methyl 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylate
CID 170806745
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-aminobenzoate
CID 170808544
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170808253
3-(2-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806258
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
CID 170807058
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoate
CID 170807103
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxyaniline
CID 170806434
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorobenzaldehyde
CID 170806211
methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
CID 170805467
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4,5-dimethoxybenzaldehyde
CID 170807093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate (CID 170806835) is methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate is COC(=O)c1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate?
The InChIKey is NXNICSBVQYWFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-12-9-14(16(21)22-6)8-7-13(12)10-15(11-20)19-23-17(2,3)18(4,5)24-19/h7-10H,11,20H2,1-6H3.
What are the key properties of methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate?
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate has a molecular weight of 331.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 170806835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).