ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate

C17H31NO3 — CID 70604850

IUPACethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate
SMILESCCOC(=O)/C=C/OC1CC(C)(CC)NC(C)(CC)C1C
InChIInChI=1S/C17H31NO3/c1-7-16(5)12-14(13(4)17(6,8-2)18-16)21-11-10-15(19)20-9-3/h10-11,13-14,18H,7-9,12H2,1-6H3/b11-10+
InChIKeyOCQJCZOWRGSQLU-ZHACJKMWSA-N
MW297.44 g/mol
LogP3.42
Rot. Bonds6

About ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate

ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate (PubChem CID 70604850) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate
PubChem CID70604850
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate
SMILESCCOC(=O)/C=C/OC1CC(C)(CC)NC(C)(CC)C1C
InChIInChI=1S/C17H31NO3/c1-7-16(5)12-14(13(4)17(6,8-2)18-16)21-11-10-15(19)20-9-3/h10-11,13-14,18H,7-9,12H2,1-6H3/b11-10+
InChIKeyOCQJCZOWRGSQLU-ZHACJKMWSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 3-oxobutanoate
CID 20506924
tetrakis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate
CID 21330487
N,N'-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)but-2-enediamide
CID 70599458
2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 23344692
N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)but-2-enamide
CID 54167766
(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) N-(4-chlorophenyl)carbamate
CID 21330362
N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)propanamide
CID 57289781
ethyl 3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 118364434
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
sodium (E)-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23663474

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate (CID 70604850) is ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate is CCOC(=O)/C=C/OC1CC(C)(CC)NC(C)(CC)C1C.
What is the InChIKey of ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate?
The InChIKey is OCQJCZOWRGSQLU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H31NO3/c1-7-16(5)12-14(13(4)17(6,8-2)18-16)21-11-10-15(19)20-9-3/h10-11,13-14,18H,7-9,12H2,1-6H3/b11-10+.
What are the key properties of ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate?
ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate has a molecular weight of 297.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)oxyprop-2-enoate is sourced from PubChem (CID 70604850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).