(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid

C14H13BO5 — CID 174139315

IUPAC(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid
SMILESCOC(=O)c1ccc2c(c1)OC1(C)C=C(B(O)O)C=C21
InChIInChI=1S/C14H13BO5/c1-14-7-9(15(17)18)6-11(14)10-4-3-8(13(16)19-2)5-12(10)20-14/h3-7,17-18H,1-2H3
InChIKeyUFNWEWKYTGZCQV-UHFFFAOYSA-N
MW272.06 g/mol
LogP0.96
Rot. Bonds2

About (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid

(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid (PubChem CID 174139315) has the molecular formula C14H13BO5 and a molecular weight of 272.06 g/mol. Its IUPAC name is (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid.

Molecular Properties

Compound Name(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid
PubChem CID174139315
Molecular FormulaC14H13BO5
Molecular Weight272.06 g/mol
Exact Mass272.09
IUPAC Name(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid
SMILESCOC(=O)c1ccc2c(c1)OC1(C)C=C(B(O)O)C=C21
InChIInChI=1S/C14H13BO5/c1-14-7-9(15(17)18)6-11(14)10-4-3-8(13(16)19-2)5-12(10)20-14/h3-7,17-18H,1-2H3
InChIKeyUFNWEWKYTGZCQV-UHFFFAOYSA-N
XLogP0.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.06
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
CID 58406516
methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate
CID 58420687
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 170988495
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
CID 155547061
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484

Frequently Asked Questions

What is the IUPAC name of (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid?
The IUPAC name of (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid (CID 174139315) is (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid.
What is the SMILES notation for (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid?
The canonical SMILES for (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid is COC(=O)c1ccc2c(c1)OC1(C)C=C(B(O)O)C=C21.
What is the InChIKey of (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid?
The InChIKey is UFNWEWKYTGZCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO5/c1-14-7-9(15(17)18)6-11(14)10-4-3-8(13(16)19-2)5-12(10)20-14/h3-7,17-18H,1-2H3.
What are the key properties of (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid?
(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid has a molecular weight of 272.06 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid is sourced from PubChem (CID 174139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).