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

C19H26BNO5 — CID 170808232

IUPAC2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCC(=O)NCC(=Cc1c(C)cccc1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BNO5/c1-12-8-7-9-15(17(23)24)16(12)10-14(11-21-13(2)22)20-25-18(3,4)19(5,6)26-20/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyJLZNRUHJHLWKBJ-UHFFFAOYSA-N
MW359.23 g/mol
LogP2.84
Rot. Bonds5

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

2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid (PubChem CID 170808232) has the molecular formula C19H26BNO5 and a molecular weight of 359.23 g/mol. Its IUPAC name is 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
PubChem CID170808232
Molecular FormulaC19H26BNO5
Molecular Weight359.23 g/mol
Exact Mass359.19
IUPAC Name2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCC(=O)NCC(=Cc1c(C)cccc1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BNO5/c1-12-8-7-9-15(17(23)24)16(12)10-14(11-21-13(2)22)20-25-18(3,4)19(5,6)26-20/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyJLZNRUHJHLWKBJ-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 52.84
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

2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170806603
3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803345
N-[3-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
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
N-[3-(2-chloro-6-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807857
3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170808670
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
N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170808507
N-[3-(4-hydroxy-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807891
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The IUPAC name of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid (CID 170808232) is 2-[3-acetamido-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-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid is CC(=O)NCC(=Cc1c(C)cccc1C(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The InChIKey is JLZNRUHJHLWKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO5/c1-12-8-7-9-15(17(23)24)16(12)10-14(11-21-13(2)22)20-25-18(3,4)19(5,6)26-20/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid has a molecular weight of 359.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 170808232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).