[cyclopentyl(phenyl)methyl]-methylborinic acid

C13H19BO — CID 142019087

IUPAC[cyclopentyl(phenyl)methyl]-methylborinic acid
SMILESCB(O)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C13H19BO/c1-14(15)13(12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
InChIKeyCTBANKOUHCWXQN-UHFFFAOYSA-N
MW202.11 g/mol
LogP3.11
Rot. Bonds3

About [cyclopentyl(phenyl)methyl]-methylborinic acid

[cyclopentyl(phenyl)methyl]-methylborinic acid (PubChem CID 142019087) has the molecular formula C13H19BO and a molecular weight of 202.11 g/mol. Its IUPAC name is [cyclopentyl(phenyl)methyl]-methylborinic acid.

Molecular Properties

Compound Name[cyclopentyl(phenyl)methyl]-methylborinic acid
PubChem CID142019087
Molecular FormulaC13H19BO
Molecular Weight202.11 g/mol
Exact Mass202.15
IUPAC Name[cyclopentyl(phenyl)methyl]-methylborinic acid
SMILESCB(O)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C13H19BO/c1-14(15)13(12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
InChIKeyCTBANKOUHCWXQN-UHFFFAOYSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.11
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 [cyclopentyl(phenyl)methyl]-methylborinic acid?
The IUPAC name of [cyclopentyl(phenyl)methyl]-methylborinic acid (CID 142019087) is [cyclopentyl(phenyl)methyl]-methylborinic acid.
What is the SMILES notation for [cyclopentyl(phenyl)methyl]-methylborinic acid?
The canonical SMILES for [cyclopentyl(phenyl)methyl]-methylborinic acid is CB(O)C(c1ccccc1)C1CCCC1.
What is the InChIKey of [cyclopentyl(phenyl)methyl]-methylborinic acid?
The InChIKey is CTBANKOUHCWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO/c1-14(15)13(12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3.
What are the key properties of [cyclopentyl(phenyl)methyl]-methylborinic acid?
[cyclopentyl(phenyl)methyl]-methylborinic acid has a molecular weight of 202.11 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopentyl(phenyl)methyl]-methylborinic acid is sourced from PubChem (CID 142019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).