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

C17H24BNO4 — CID 170806603

IUPAC2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C=C(CN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BNO4/c1-11-7-6-8-13(15(20)21)14(11)9-12(10-19)18-22-16(2,3)17(4,5)23-18/h6-9H,10,19H2,1-5H3,(H,20,21)
InChIKeyLEPMYGQXFWWEKI-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.67
Rot. Bonds4

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

2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid (PubChem CID 170806603) has the molecular formula C17H24BNO4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
PubChem CID170806603
Molecular FormulaC17H24BNO4
Molecular Weight317.19 g/mol
Exact Mass317.18
IUPAC Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C=C(CN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BNO4/c1-11-7-6-8-13(15(20)21)14(11)9-12(10-19)18-22-16(2,3)17(4,5)23-18/h6-9H,10,19H2,1-5H3,(H,20,21)
InChIKeyLEPMYGQXFWWEKI-UHFFFAOYSA-N
XLogP2.67
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.67
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

3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803345
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170808232
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
CID 170807058
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170807041
3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170809998
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methylphenyl]ethanone
CID 170806653
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
CID 170806934
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid (CID 170806603) is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1C=C(CN)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The InChIKey is LEPMYGQXFWWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO4/c1-11-7-6-8-13(15(20)21)14(11)9-12(10-19)18-22-16(2,3)17(4,5)23-18/h6-9H,10,19H2,1-5H3,(H,20,21).
What are the key properties of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid has a molecular weight of 317.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 170806603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).