[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid

C18H24BNO5 — CID 142533504

IUPAC[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid
SMILESCC1CC=Cc2occ(CC(NC(=O)C3CC4CCC3O4)B(O)O)c21
InChIInChI=1S/C18H24BNO5/c1-10-3-2-4-15-17(10)11(9-24-15)7-16(19(22)23)20-18(21)13-8-12-5-6-14(13)25-12/h2,4,9-10,12-14,16,22-23H,3,5-8H2,1H3,(H,20,21)
InChIKeyQUQUVCOLPFHURT-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.41
Rot. Bonds5

About [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid

[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid (PubChem CID 142533504) has the molecular formula C18H24BNO5 and a molecular weight of 345.20 g/mol. Its IUPAC name is [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid
PubChem CID142533504
Molecular FormulaC18H24BNO5
Molecular Weight345.20 g/mol
Exact Mass345.17
IUPAC Name[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid
SMILESCC1CC=Cc2occ(CC(NC(=O)C3CC4CCC3O4)B(O)O)c21
InChIInChI=1S/C18H24BNO5/c1-10-3-2-4-15-17(10)11(9-24-15)7-16(19(22)23)20-18(21)13-8-12-5-6-14(13)25-12/h2,4,9-10,12-14,16,22-23H,3,5-8H2,1H3,(H,20,21)
InChIKeyQUQUVCOLPFHURT-UHFFFAOYSA-N
XLogP1.41
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046918
(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124733187
N-(2-hydroxy-1-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 110001471
(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98787989
[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid
CID 156905167
N-[2-(methylamino)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 120831827
N-[(2S)-2-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 130839863
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;(1S,2R,4R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 158089562
(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129377993
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
(1R,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68570977

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid?
The IUPAC name of [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid (CID 142533504) is [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid.
What is the SMILES notation for [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid?
The canonical SMILES for [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid is CC1CC=Cc2occ(CC(NC(=O)C3CC4CCC3O4)B(O)O)c21.
What is the InChIKey of [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid?
The InChIKey is QUQUVCOLPFHURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO5/c1-10-3-2-4-15-17(10)11(9-24-15)7-16(19(22)23)20-18(21)13-8-12-5-6-14(13)25-12/h2,4,9-10,12-14,16,22-23H,3,5-8H2,1H3,(H,20,21).
What are the key properties of [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid?
[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid has a molecular weight of 345.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid is sourced from PubChem (CID 142533504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).