ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate

C15H27NO2 — CID 80549192

IUPACethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(CC)(CC)CC1
InChIInChI=1S/C15H27NO2/c1-4-15(5-2)9-12-16(13-10-15)11-7-8-14(17)18-6-3/h7-8H,4-6,9-13H2,1-3H3/b8-7+
InChIKeyDENXKIBITYJTJL-BQYQJAHWSA-N
MW253.39 g/mol
LogP3.01
Rot. Bonds6

About ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate

ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate (PubChem CID 80549192) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
PubChem CID80549192
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(CC)(CC)CC1
InChIInChI=1S/C15H27NO2/c1-4-15(5-2)9-12-16(13-10-15)11-7-8-14(17)18-6-3/h7-8H,4-6,9-13H2,1-3H3/b8-7+
InChIKeyDENXKIBITYJTJL-BQYQJAHWSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate (CID 80549192) is ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCC(CC)(CC)CC1.
What is the InChIKey of ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate?
The InChIKey is DENXKIBITYJTJL-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-15(5-2)9-12-16(13-10-15)11-7-8-14(17)18-6-3/h7-8H,4-6,9-13H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate?
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate is sourced from PubChem (CID 80549192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).