6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C16H22BNO4 — CID 66735439

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)CCN(C(=O)O)C3)OC1(C)C
InChIInChI=1S/C16H22BNO4/c1-15(2)16(3,4)22-17(21-15)13-6-5-12-10-18(14(19)20)8-7-11(12)9-13/h5-6,9H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyUCCIGAQQDJIEQN-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.02
Rot. Bonds1

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 66735439) has the molecular formula C16H22BNO4 and a molecular weight of 303.17 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID66735439
Molecular FormulaC16H22BNO4
Molecular Weight303.17 g/mol
Exact Mass303.16
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)CCN(C(=O)O)C3)OC1(C)C
InChIInChI=1S/C16H22BNO4/c1-15(2)16(3,4)22-17(21-15)13-6-5-12-10-18(14(19)20)8-7-11(12)9-13/h5-6,9H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyUCCIGAQQDJIEQN-UHFFFAOYSA-N
XLogP2.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66789021
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 174049415
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175419629
1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
CID 175633849
2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 142399065
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 67554786
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 154668194
2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 142399028
tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
CID 67066427

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 66735439) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC1(C)OB(c2ccc3c(c2)CCN(C(=O)O)C3)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is UCCIGAQQDJIEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO4/c1-15(2)16(3,4)22-17(21-15)13-6-5-12-10-18(14(19)20)8-7-11(12)9-13/h5-6,9H,7-8,10H2,1-4H3,(H,19,20).
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 303.17 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 66735439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).