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

C17H24BNO5 — CID 170806867

IUPAC2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid
SMILESCC1(C)OB(C(=Cc2cc(CC(=O)O)ccc2O)CN)OC1(C)C
InChIInChI=1S/C17H24BNO5/c1-16(2)17(3,4)24-18(23-16)13(10-19)9-12-7-11(8-15(21)22)5-6-14(12)20/h5-7,9,20H,8,10,19H2,1-4H3,(H,21,22)
InChIKeyLNCIEZMWYQYFMT-UHFFFAOYSA-N
MW333.19 g/mol
LogP1.99
Rot. Bonds5

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

2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid (PubChem CID 170806867) has the molecular formula C17H24BNO5 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid
PubChem CID170806867
Molecular FormulaC17H24BNO5
Molecular Weight333.19 g/mol
Exact Mass333.17
IUPAC Name2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid
SMILESCC1(C)OB(C(=Cc2cc(CC(=O)O)ccc2O)CN)OC1(C)C
InChIInChI=1S/C17H24BNO5/c1-16(2)17(3,4)24-18(23-16)13(10-19)9-12-7-11(8-15(21)22)5-6-14(12)20/h5-7,9,20H,8,10,19H2,1-4H3,(H,21,22)
InChIKeyLNCIEZMWYQYFMT-UHFFFAOYSA-N
XLogP1.99
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
CID 170802213
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
CID 170807058
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorobenzaldehyde
CID 170806211
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
CID 170806850
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methylbenzaldehyde
CID 170806252
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyaniline
CID 170806433
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxybenzoic acid
CID 170805047
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenol
CID 170806189
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid (CID 170806867) is 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid is CC1(C)OB(C(=Cc2cc(CC(=O)O)ccc2O)CN)OC1(C)C.
What is the InChIKey of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid?
The InChIKey is LNCIEZMWYQYFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO5/c1-16(2)17(3,4)24-18(23-16)13(10-19)9-12-7-11(8-15(21)22)5-6-14(12)20/h5-7,9,20H,8,10,19H2,1-4H3,(H,21,22).
What are the key properties of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid?
2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid has a molecular weight of 333.19 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 170806867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).