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

C24H36BNO4 — CID 58494165

IUPACethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1
InChIInChI=1S/C24H36BNO4/c1-7-20-19(16-18-12-14-26(15-13-18)17-22(27)28-8-2)10-9-11-21(20)25-29-23(3,4)24(5,6)30-25/h9-11,16H,7-8,12-15,17H2,1-6H3
InChIKeySJZZPEUKXZDKIW-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate (PubChem CID 58494165) has the molecular formula C24H36BNO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate
PubChem CID58494165
Molecular FormulaC24H36BNO4
Molecular Weight413.37 g/mol
Exact Mass413.27
IUPAC Nameethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1
InChIInChI=1S/C24H36BNO4/c1-7-20-19(16-18-12-14-26(15-13-18)17-22(27)28-8-2)10-9-11-21(20)25-29-23(3,4)24(5,6)30-25/h9-11,16H,7-8,12-15,17H2,1-6H3
InChIKeySJZZPEUKXZDKIW-UHFFFAOYSA-N
XLogP3.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate (CID 58494165) is ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1.
What is the InChIKey of ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate?
The InChIKey is SJZZPEUKXZDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BNO4/c1-7-20-19(16-18-12-14-26(15-13-18)17-22(27)28-8-2)10-9-11-21(20)25-29-23(3,4)24(5,6)30-25/h9-11,16H,7-8,12-15,17H2,1-6H3.
What are the key properties of ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate?
ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate has a molecular weight of 413.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate is sourced from PubChem (CID 58494165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).