(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid

C12H22BNO3 — CID 58227853

IUPAC(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid
SMILESC=CCC1(C(=O)OCC)CCN(B(C)O)CC1
InChIInChI=1S/C12H22BNO3/c1-4-6-12(11(15)17-5-2)7-9-14(10-8-12)13(3)16/h4,16H,1,5-10H2,2-3H3
InChIKeyCCYZEFLVJCUEND-UHFFFAOYSA-N
MW239.12 g/mol
LogP1.32
Rot. Bonds5

About (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid

(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid (PubChem CID 58227853) has the molecular formula C12H22BNO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid.

Molecular Properties

Compound Name(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid
PubChem CID58227853
Molecular FormulaC12H22BNO3
Molecular Weight239.12 g/mol
Exact Mass239.17
IUPAC Name(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid
SMILESC=CCC1(C(=O)OCC)CCN(B(C)O)CC1
InChIInChI=1S/C12H22BNO3/c1-4-6-12(11(15)17-5-2)7-9-14(10-8-12)13(3)16/h4,16H,1,5-10H2,2-3H3
InChIKeyCCYZEFLVJCUEND-UHFFFAOYSA-N
XLogP1.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid?
The IUPAC name of (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid (CID 58227853) is (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid.
What is the SMILES notation for (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid?
The canonical SMILES for (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid is C=CCC1(C(=O)OCC)CCN(B(C)O)CC1.
What is the InChIKey of (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid?
The InChIKey is CCYZEFLVJCUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO3/c1-4-6-12(11(15)17-5-2)7-9-14(10-8-12)13(3)16/h4,16H,1,5-10H2,2-3H3.
What are the key properties of (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid?
(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid has a molecular weight of 239.12 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid is sourced from PubChem (CID 58227853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).