ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate

C25H40BNO4 — CID 58494167

IUPACethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1
InChIInChI=1S/C25H40BNO4/c1-7-20-21(11-9-12-22(20)26-30-24(3,4)25(5,6)31-26)19-14-17-27(18-15-19)16-10-13-23(28)29-8-2/h9,11-12,19H,7-8,10,13-18H2,1-6H3
InChIKeyLXKSBNCMHAJTNJ-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.07
Rot. Bonds8

About ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate

ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate (PubChem CID 58494167) has the molecular formula C25H40BNO4 and a molecular weight of 429.41 g/mol. Its IUPAC name is ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate
PubChem CID58494167
Molecular FormulaC25H40BNO4
Molecular Weight429.41 g/mol
Exact Mass429.31
IUPAC Nameethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1
InChIInChI=1S/C25H40BNO4/c1-7-20-21(11-9-12-22(20)26-30-24(3,4)25(5,6)31-26)19-14-17-27(18-15-19)16-10-13-23(28)29-8-2/h9,11-12,19H,7-8,10,13-18H2,1-6H3
InChIKeyLXKSBNCMHAJTNJ-UHFFFAOYSA-N
XLogP4.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate 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 ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate (CID 58494167) is ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1.
What is the InChIKey of ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate?
The InChIKey is LXKSBNCMHAJTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BNO4/c1-7-20-21(11-9-12-22(20)26-30-24(3,4)25(5,6)31-26)19-14-17-27(18-15-19)16-10-13-23(28)29-8-2/h9,11-12,19H,7-8,10,13-18H2,1-6H3.
What are the key properties of ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate?
ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate has a molecular weight of 429.41 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 58494167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).