[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid

C15H20BNO4 — CID 163382390

IUPAC[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
SMILESCC(C)(O)[C@@H](C1CC1)N1Cc2cccc(B(O)O)c2C1=O
InChIInChI=1S/C15H20BNO4/c1-15(2,19)13(9-6-7-9)17-8-10-4-3-5-11(16(20)21)12(10)14(17)18/h3-5,9,13,19-21H,6-8H2,1-2H3/t13-/m1/s1
InChIKeyQNVDBTDEOBLRFU-CYBMUJFWSA-N
MW289.14 g/mol
LogP-0.13
Rot. Bonds4

About [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid

[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid (PubChem CID 163382390) has the molecular formula C15H20BNO4 and a molecular weight of 289.14 g/mol. Its IUPAC name is [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
PubChem CID163382390
Molecular FormulaC15H20BNO4
Molecular Weight289.14 g/mol
Exact Mass289.15
IUPAC Name[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
SMILESCC(C)(O)[C@@H](C1CC1)N1Cc2cccc(B(O)O)c2C1=O
InChIInChI=1S/C15H20BNO4/c1-15(2,19)13(9-6-7-9)17-8-10-4-3-5-11(16(20)21)12(10)14(17)18/h3-5,9,13,19-21H,6-8H2,1-2H3/t13-/m1/s1
InChIKeyQNVDBTDEOBLRFU-CYBMUJFWSA-N
XLogP-0.13
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid?
The IUPAC name of [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid (CID 163382390) is [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid.
What is the SMILES notation for [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid?
The canonical SMILES for [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid is CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(B(O)O)c2C1=O.
What is the InChIKey of [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid?
The InChIKey is QNVDBTDEOBLRFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20BNO4/c1-15(2,19)13(9-6-7-9)17-8-10-4-3-5-11(16(20)21)12(10)14(17)18/h3-5,9,13,19-21H,6-8H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid?
[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid has a molecular weight of 289.14 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid is sourced from PubChem (CID 163382390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).