ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate

C12H21NO2 — CID 83848874

IUPACethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCN(C)C1CC
InChIInChI=1S/C12H21NO2/c1-4-11-10(7-6-8-13(11)3)9-12(14)15-5-2/h9,11H,4-8H2,1-3H3/b10-9+
InChIKeyCTKRQMBJZOCQIB-MDZDMXLPSA-N
MW211.31 g/mol
LogP1.98
Rot. Bonds3

About ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate

ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate (PubChem CID 83848874) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate
PubChem CID83848874
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nameethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCN(C)C1CC
InChIInChI=1S/C12H21NO2/c1-4-11-10(7-6-8-13(11)3)9-12(14)15-5-2/h9,11H,4-8H2,1-3H3/b10-9+
InChIKeyCTKRQMBJZOCQIB-MDZDMXLPSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.98
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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Related Compounds

Dumetorine
CID 13858447
6,7-Dehydro-3-tigloyloxytropane
CID 129846299
(6R)-5,6-Dihydro-4-methyl-6-[[(2S)-1-methyl-2-piperidinyl]methyl]-2H-pyran-2-one
CID 12000570
ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
CID 122416810
ethyl (2E)-2-(3-fluoro-1-methylpiperidin-4-ylidene)acetate
CID 143028213
Ethyl 2-(1-butan-2-ylpiperidin-4-ylidene)-2-fluoroacetate
CID 167468125
Ethyl 2-(1-methylpiperidin-4-ylidene)acetate
CID 274828
[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate
CID 134956061
methyl (9aR)-4,6,7,8,9,9a-hexahydro-1H-quinolizine-3-carboxylate
CID 139265277
ethyl (2E)-2-fluoro-2-(1-methylpiperidin-3-ylidene)acetate
CID 132608969
ethyl (2E)-2-(1-ethylpiperidin-3-ylidene)-2-fluoroacetate
CID 132608970
ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate
CID 132608971

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate (CID 83848874) is ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate is CCOC(=O)/C=C1\CCCN(C)C1CC.
What is the InChIKey of ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate?
The InChIKey is CTKRQMBJZOCQIB-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-11-10(7-6-8-13(11)3)9-12(14)15-5-2/h9,11H,4-8H2,1-3H3/b10-9+.
What are the key properties of ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate?
ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate has a molecular weight of 211.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-ethyl-1-methylpiperidin-3-ylidene)acetate is sourced from PubChem (CID 83848874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).