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'}

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

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

Launch Full Analysis

Related Compounds

2-(piperidin-1-ylmethyl)cyclopropane-1-carboxylic acid
CID 67187694
2-[(3-propylazetidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 79688129
2-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 142750509
2-[(3,3-dimethylazetidin-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 79688598
1-[[(1R,2R)-2-(piperidin-1-ylmethyl)cyclohexyl]methyl]piperidine
CID 22812101
3-(piperidin-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 83820985
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
2-(pyrrolidin-1-ylmethyl)cycloheptan-1-ol
CID 51345852
2-(azepan-1-ylmethyl)cycloheptan-1-amine
CID 62616403
ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549584
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
CID 96581669

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).