[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid

C11H15BN2O4 — CID 153396463

IUPAC[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid
SMILESCc1cccc2c1OC[C@H]2C[C@H](NN=O)B(O)O
InChIInChI=1S/C11H15BN2O4/c1-7-3-2-4-9-8(6-18-11(7)9)5-10(12(15)16)13-14-17/h2-4,8,10,15-16H,5-6H2,1H3,(H,13,17)/t8-,10+/m1/s1
InChIKeyJUKQPUWIWUVLFC-SCZZXKLOSA-N
MW250.06 g/mol
LogP0.51
Rot. Bonds5

About [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid

[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid (PubChem CID 153396463) has the molecular formula C11H15BN2O4 and a molecular weight of 250.06 g/mol. Its IUPAC name is [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid
PubChem CID153396463
Molecular FormulaC11H15BN2O4
Molecular Weight250.06 g/mol
Exact Mass250.11
IUPAC Name[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid
SMILESCc1cccc2c1OC[C@H]2C[C@H](NN=O)B(O)O
InChIInChI=1S/C11H15BN2O4/c1-7-3-2-4-9-8(6-18-11(7)9)5-10(12(15)16)13-14-17/h2-4,8,10,15-16H,5-6H2,1H3,(H,13,17)/t8-,10+/m1/s1
InChIKeyJUKQPUWIWUVLFC-SCZZXKLOSA-N
XLogP0.51
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid?
The IUPAC name of [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid (CID 153396463) is [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid is Cc1cccc2c1OC[C@H]2C[C@H](NN=O)B(O)O.
What is the InChIKey of [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid?
The InChIKey is JUKQPUWIWUVLFC-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H15BN2O4/c1-7-3-2-4-9-8(6-18-11(7)9)5-10(12(15)16)13-14-17/h2-4,8,10,15-16H,5-6H2,1H3,(H,13,17)/t8-,10+/m1/s1.
What are the key properties of [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid?
[(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid has a molecular weight of 250.06 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3S)-7-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-(2-oxohydrazinyl)ethyl]boronic acid is sourced from PubChem (CID 153396463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).