(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid

C12H16BNO3 — CID 153426119

IUPAC(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
SMILESCOC(=O)c1cccc2c1CN(B(C)O)CC2
InChIInChI=1S/C12H16BNO3/c1-13(16)14-7-6-9-4-3-5-10(11(9)8-14)12(15)17-2/h3-5,16H,6-8H2,1-2H3
InChIKeyCVJYTHCDFWGINF-UHFFFAOYSA-N
MW233.08 g/mol
LogP0.94
Rot. Bonds2

About (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid

(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid (PubChem CID 153426119) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid.

Molecular Properties

Compound Name(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
PubChem CID153426119
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
SMILESCOC(=O)c1cccc2c1CN(B(C)O)CC2
InChIInChI=1S/C12H16BNO3/c1-13(16)14-7-6-9-4-3-5-10(11(9)8-14)12(15)17-2/h3-5,16H,6-8H2,1-2H3
InChIKeyCVJYTHCDFWGINF-UHFFFAOYSA-N
XLogP0.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
CID 149245205
(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 18683089
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
methyl 2-[(2-amino-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 155952186
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456
methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate
CID 118283015
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
CID 89003521
methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 145098397
4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024527

Frequently Asked Questions

What is the IUPAC name of (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The IUPAC name of (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid (CID 153426119) is (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid.
What is the SMILES notation for (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The canonical SMILES for (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid is COC(=O)c1cccc2c1CN(B(C)O)CC2.
What is the InChIKey of (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The InChIKey is CVJYTHCDFWGINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-13(16)14-7-6-9-4-3-5-10(11(9)8-14)12(15)17-2/h3-5,16H,6-8H2,1-2H3.
What are the key properties of (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid has a molecular weight of 233.08 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid is sourced from PubChem (CID 153426119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).