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

C17H22BNO6 — CID 170807058

IUPAC2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)ccc2C(=O)O)CN)OC1(C)C
InChIInChI=1S/C17H22BNO6/c1-16(2)17(3,4)25-18(24-16)12(9-19)8-11-7-10(14(20)21)5-6-13(11)15(22)23/h5-8H,9,19H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNYOVYFHYORXIBP-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.06
Rot. Bonds5

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

2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid (PubChem CID 170807058) has the molecular formula C17H22BNO6 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid.

Molecular Properties

Compound Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
PubChem CID170807058
Molecular FormulaC17H22BNO6
Molecular Weight347.18 g/mol
Exact Mass347.15
IUPAC Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)ccc2C(=O)O)CN)OC1(C)C
InChIInChI=1S/C17H22BNO6/c1-16(2)17(3,4)25-18(24-16)12(9-19)8-11-7-10(14(20)21)5-6-13(11)15(22)23/h5-8H,9,19H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNYOVYFHYORXIBP-UHFFFAOYSA-N
XLogP2.06
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.06
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

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
CID 170806729
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
CID 170803881
4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170814772
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
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170806603
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorobenzoic acid
CID 170806587
2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
CID 170806808
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxybenzoic acid
CID 170805047
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorobenzaldehyde
CID 170806211
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
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
CID 170806934

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]terephthalic acid?
The IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid (CID 170807058) is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic 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]terephthalic acid?
The canonical SMILES for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid is CC1(C)OB(C(=Cc2cc(C(=O)O)ccc2C(=O)O)CN)OC1(C)C.
What is the InChIKey of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid?
The InChIKey is NYOVYFHYORXIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO6/c1-16(2)17(3,4)25-18(24-16)12(9-19)8-11-7-10(14(20)21)5-6-13(11)15(22)23/h5-8H,9,19H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid?
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid has a molecular weight of 347.18 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]terephthalic acid is sourced from PubChem (CID 170807058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).