ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid

C15H30BNO4 — CID 145395519

IUPACethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCCB(O)O.O=C(O)C1CCCCC1CN1CCCCC1
InChIInChI=1S/C13H23NO2.C2H7BO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14;1-2-3(4)5/h11-12H,1-10H2,(H,15,16);4-5H,2H2,1H3
InChIKeyAOKWMOBVMRNFEA-UHFFFAOYSA-N
MW299.22 g/mol
LogP1.84
Rot. Bonds4

About ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid

ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 145395519) has the molecular formula C15H30BNO4 and a molecular weight of 299.22 g/mol. Its IUPAC name is ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nameethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID145395519
Molecular FormulaC15H30BNO4
Molecular Weight299.22 g/mol
Exact Mass299.23
IUPAC Nameethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCCB(O)O.O=C(O)C1CCCCC1CN1CCCCC1
InChIInChI=1S/C13H23NO2.C2H7BO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14;1-2-3(4)5/h11-12H,1-10H2,(H,15,16);4-5H,2H2,1H3
InChIKeyAOKWMOBVMRNFEA-UHFFFAOYSA-N
XLogP1.84
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 51.84
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 ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid (CID 145395519) is ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid is CCB(O)O.O=C(O)C1CCCCC1CN1CCCCC1.
What is the InChIKey of ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is AOKWMOBVMRNFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2.C2H7BO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14;1-2-3(4)5/h11-12H,1-10H2,(H,15,16);4-5H,2H2,1H3.
What are the key properties of ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid?
ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 299.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylboronic acid;2-(piperidin-1-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 145395519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).