(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid

C11H14BNO3 — CID 140807943

IUPAC(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
SMILESCOC(=O)C1c2ccccc2CN1B(C)O
InChIInChI=1S/C11H14BNO3/c1-12(15)13-7-8-5-3-4-6-9(8)10(13)11(14)16-2/h3-6,10,15H,7H2,1-2H3
InChIKeyAJMOLYIJVWFCAE-UHFFFAOYSA-N
MW219.05 g/mol
LogP0.83
Rot. Bonds2

About (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid

(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid (PubChem CID 140807943) has the molecular formula C11H14BNO3 and a molecular weight of 219.05 g/mol. Its IUPAC name is (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid.

Molecular Properties

Compound Name(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
PubChem CID140807943
Molecular FormulaC11H14BNO3
Molecular Weight219.05 g/mol
Exact Mass219.11
IUPAC Name(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
SMILESCOC(=O)C1c2ccccc2CN1B(C)O
InChIInChI=1S/C11H14BNO3/c1-12(15)13-7-8-5-3-4-6-9(8)10(13)11(14)16-2/h3-6,10,15H,7H2,1-2H3
InChIKeyAJMOLYIJVWFCAE-UHFFFAOYSA-N
XLogP0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 50.83
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

methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl (1R)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
CID 69345804
methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate
CID 102258140
methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12706004
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
dimethyl (1S,2R,3R)-1-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 13171844

Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid?
The IUPAC name of (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid (CID 140807943) is (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid.
What is the SMILES notation for (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid?
The canonical SMILES for (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid is COC(=O)C1c2ccccc2CN1B(C)O.
What is the InChIKey of (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid?
The InChIKey is AJMOLYIJVWFCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO3/c1-12(15)13-7-8-5-3-4-6-9(8)10(13)11(14)16-2/h3-6,10,15H,7H2,1-2H3.
What are the key properties of (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid?
(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid has a molecular weight of 219.05 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid is sourced from PubChem (CID 140807943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).