2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid

C19H28BNO4 — CID 170807071

IUPAC2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H28BNO4/c1-17(2,16(22)23)14-9-7-13(8-10-14)11-15(12-21)20-24-18(3,4)19(5,6)25-20/h7-11H,12,21H2,1-6H3,(H,22,23)
InChIKeyDJCMAOMRMXXMTB-UHFFFAOYSA-N
MW345.25 g/mol
LogP3.02
Rot. Bonds5

About 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid

2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid (PubChem CID 170807071) has the molecular formula C19H28BNO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid
PubChem CID170807071
Molecular FormulaC19H28BNO4
Molecular Weight345.25 g/mol
Exact Mass345.21
IUPAC Name2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H28BNO4/c1-17(2,16(22)23)14-9-7-13(8-10-14)11-15(12-21)20-24-18(3,4)19(5,6)25-20/h7-11H,12,21H2,1-6H3,(H,22,23)
InChIKeyDJCMAOMRMXXMTB-UHFFFAOYSA-N
XLogP3.02
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
CID 170806634
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
3-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806568
methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate
CID 170807106
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
CID 170806650
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methylphenyl]ethanone
CID 170806653
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorobenzoic acid
CID 170806590
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid
CID 170806587
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170806099
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-3-ylprop-2-en-1-amine
CID 170805710

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid (CID 170807071) is 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid?
The InChIKey is DJCMAOMRMXXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO4/c1-17(2,16(22)23)14-9-7-13(8-10-14)11-15(12-21)20-24-18(3,4)19(5,6)25-20/h7-11H,12,21H2,1-6H3,(H,22,23).
What are the key properties of 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid?
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid has a molecular weight of 345.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 170807071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).