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

C11H18BNO3 — CID 125469648

IUPAC[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
SMILESCC(C)[C@@](O)(/C=C/B(O)O)C1(C#N)CCC1
InChIInChI=1S/C11H18BNO3/c1-9(2)11(14,6-7-12(15)16)10(8-13)4-3-5-10/h6-7,9,14-16H,3-5H2,1-2H3/b7-6+/t11-/m0/s1
InChIKeyCFYNUIAHIYNLRG-MLRMMBSGSA-N
MW223.08 g/mol
LogP0.64
Rot. Bonds4

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

[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid (PubChem CID 125469648) has the molecular formula C11H18BNO3 and a molecular weight of 223.08 g/mol. Its IUPAC name is [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
PubChem CID125469648
Molecular FormulaC11H18BNO3
Molecular Weight223.08 g/mol
Exact Mass223.14
IUPAC Name[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
SMILESCC(C)[C@@](O)(/C=C/B(O)O)C1(C#N)CCC1
InChIInChI=1S/C11H18BNO3/c1-9(2)11(14,6-7-12(15)16)10(8-13)4-3-5-10/h6-7,9,14-16H,3-5H2,1-2H3/b7-6+/t11-/m0/s1
InChIKeyCFYNUIAHIYNLRG-MLRMMBSGSA-N
XLogP0.64
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 50.64
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 [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
The IUPAC name of [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid (CID 125469648) is [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid.
What is the SMILES notation for [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
The canonical SMILES for [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid is CC(C)[C@@](O)(/C=C/B(O)O)C1(C#N)CCC1.
What is the InChIKey of [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
The InChIKey is CFYNUIAHIYNLRG-MLRMMBSGSA-N. The full InChI is InChI=1S/C11H18BNO3/c1-9(2)11(14,6-7-12(15)16)10(8-13)4-3-5-10/h6-7,9,14-16H,3-5H2,1-2H3/b7-6+/t11-/m0/s1.
What are the key properties of [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid?
[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid has a molecular weight of 223.08 g/mol, XLogP of 0.64, 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-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid is sourced from PubChem (CID 125469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).