[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid

C9H14BNO3 — CID 125469790

IUPAC[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid
SMILESC[C@@](O)(/C=C/B(O)O)C1(C#N)CCC1
InChIInChI=1S/C9H14BNO3/c1-8(12,5-6-10(13)14)9(7-11)3-2-4-9/h5-6,12-14H,2-4H2,1H3/b6-5+/t8-/m1/s1
InChIKeyRDNKNVUTHKVVSJ-HQZHTGGTSA-N
MW195.03 g/mol
LogP-0.00
Rot. Bonds3

About [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid

[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid (PubChem CID 125469790) has the molecular formula C9H14BNO3 and a molecular weight of 195.03 g/mol. Its IUPAC name is [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid
PubChem CID125469790
Molecular FormulaC9H14BNO3
Molecular Weight195.03 g/mol
Exact Mass195.11
IUPAC Name[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid
SMILESC[C@@](O)(/C=C/B(O)O)C1(C#N)CCC1
InChIInChI=1S/C9H14BNO3/c1-8(12,5-6-10(13)14)9(7-11)3-2-4-9/h5-6,12-14H,2-4H2,1H3/b6-5+/t8-/m1/s1
InChIKeyRDNKNVUTHKVVSJ-HQZHTGGTSA-N
XLogP-0.00
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 5-0.00
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-hydroxybut-1-enyl]boronic acid?
The IUPAC name of [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid (CID 125469790) is [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid.
What is the SMILES notation for [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid?
The canonical SMILES for [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid is C[C@@](O)(/C=C/B(O)O)C1(C#N)CCC1.
What is the InChIKey of [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid?
The InChIKey is RDNKNVUTHKVVSJ-HQZHTGGTSA-N. The full InChI is InChI=1S/C9H14BNO3/c1-8(12,5-6-10(13)14)9(7-11)3-2-4-9/h5-6,12-14H,2-4H2,1H3/b6-5+/t8-/m1/s1.
What are the key properties of [(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid?
[(E,3R)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-enyl]boronic acid has a molecular weight of 195.03 g/mol, XLogP of -0.00, 3 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-hydroxybut-1-enyl]boronic acid is sourced from PubChem (CID 125469790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).