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

C25H38BNO4 — CID 58494011

IUPACethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1
InChIInChI=1S/C25H38BNO4/c1-7-21-20(10-9-11-22(21)26-30-24(3,4)25(5,6)31-26)18-19-12-15-27(16-13-19)17-14-23(28)29-8-2/h9-11,18H,7-8,12-17H2,1-6H3
InChIKeySZILINOVMFXMRL-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.98
Rot. Bonds7

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

ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate (PubChem CID 58494011) has the molecular formula C25H38BNO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate
PubChem CID58494011
Molecular FormulaC25H38BNO4
Molecular Weight427.39 g/mol
Exact Mass427.29
IUPAC Nameethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1
InChIInChI=1S/C25H38BNO4/c1-7-21-20(10-9-11-22(21)26-30-24(3,4)25(5,6)31-26)18-19-12-15-27(16-13-19)17-14-23(28)29-8-2/h9-11,18H,7-8,12-17H2,1-6H3
InChIKeySZILINOVMFXMRL-UHFFFAOYSA-N
XLogP3.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.98
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 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate (CID 58494011) is ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2CC)CC1.
What is the InChIKey of ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate?
The InChIKey is SZILINOVMFXMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BNO4/c1-7-21-20(10-9-11-22(21)26-30-24(3,4)25(5,6)31-26)18-19-12-15-27(16-13-19)17-14-23(28)29-8-2/h9-11,18H,7-8,12-17H2,1-6H3.
What are the key properties of ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate?
ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate has a molecular weight of 427.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate is sourced from PubChem (CID 58494011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).