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

C12H16BNO3 — CID 156679995

IUPAC(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
SMILESCOC(=O)c1ccc2c(c1)CN(B(C)O)CC2
InChIInChI=1S/C12H16BNO3/c1-13(16)14-6-5-9-3-4-10(12(15)17-2)7-11(9)8-14/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyLFARYYFVONTJQM-UHFFFAOYSA-N
MW233.08 g/mol
LogP0.94
Rot. Bonds2

About (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid

(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid (PubChem CID 156679995) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid.

Molecular Properties

Compound Name(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
PubChem CID156679995
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
SMILESCOC(=O)c1ccc2c(c1)CN(B(C)O)CC2
InChIInChI=1S/C12H16BNO3/c1-13(16)14-6-5-9-3-4-10(12(15)17-2)7-11(9)8-14/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyLFARYYFVONTJQM-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

2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
CID 165142456
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 154796828
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920

Frequently Asked Questions

What is the IUPAC name of (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The IUPAC name of (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid (CID 156679995) is (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid.
What is the SMILES notation for (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The canonical SMILES for (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid is COC(=O)c1ccc2c(c1)CN(B(C)O)CC2.
What is the InChIKey of (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The InChIKey is LFARYYFVONTJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-13(16)14-6-5-9-3-4-10(12(15)17-2)7-11(9)8-14/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
(7-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 (7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid is sourced from PubChem (CID 156679995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).