[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid

C10H16BNO3 — CID 125469638

IUPAC[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
SMILESCC(C)[C@@](O)(/C=C/B(O)O)C1(C#N)CC1
InChIInChI=1S/C10H16BNO3/c1-8(2)10(13,5-6-11(14)15)9(7-12)3-4-9/h5-6,8,13-15H,3-4H2,1-2H3/b6-5+/t10-/m0/s1
InChIKeyATBUSINMPSATDS-PORFMDCZSA-N
MW209.05 g/mol
LogP0.25
Rot. Bonds4

About [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid

[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid (PubChem CID 125469638) has the molecular formula C10H16BNO3 and a molecular weight of 209.05 g/mol. Its IUPAC name is [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
PubChem CID125469638
Molecular FormulaC10H16BNO3
Molecular Weight209.05 g/mol
Exact Mass209.12
IUPAC Name[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
SMILESCC(C)[C@@](O)(/C=C/B(O)O)C1(C#N)CC1
InChIInChI=1S/C10H16BNO3/c1-8(2)10(13,5-6-11(14)15)9(7-12)3-4-9/h5-6,8,13-15H,3-4H2,1-2H3/b6-5+/t10-/m0/s1
InChIKeyATBUSINMPSATDS-PORFMDCZSA-N
XLogP0.25
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
The IUPAC name of [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid (CID 125469638) is [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid.
What is the SMILES notation for [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
The canonical SMILES for [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid is CC(C)[C@@](O)(/C=C/B(O)O)C1(C#N)CC1.
What is the InChIKey of [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
The InChIKey is ATBUSINMPSATDS-PORFMDCZSA-N. The full InChI is InChI=1S/C10H16BNO3/c1-8(2)10(13,5-6-11(14)15)9(7-12)3-4-9/h5-6,8,13-15H,3-4H2,1-2H3/b6-5+/t10-/m0/s1.
What are the key properties of [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid has a molecular weight of 209.05 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid is sourced from PubChem (CID 125469638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).