ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate

C12H21NO2 — CID 23565263

IUPACethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate
SMILESCCOC(=O)C=C1C(C)CN(C)CC1C
InChIInChI=1S/C12H21NO2/c1-5-15-12(14)6-11-9(2)7-13(4)8-10(11)3/h6,9-10H,5,7-8H2,1-4H3
InChIKeySIIHJXHSGYDLMB-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.69
Rot. Bonds2

About ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate

ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate (PubChem CID 23565263) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate
PubChem CID23565263
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate
SMILESCCOC(=O)C=C1C(C)CN(C)CC1C
InChIInChI=1S/C12H21NO2/c1-5-15-12(14)6-11-9(2)7-13(4)8-10(11)3/h6,9-10H,5,7-8H2,1-4H3
InChIKeySIIHJXHSGYDLMB-UHFFFAOYSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.69
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

tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10333298
3-(Carboethoxymethylene) quinuclidine
CID 53917645
ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
Ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 70973501
Methyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 78024834
ethyl (2E)-2-(3-fluoro-1-methylpiperidin-4-ylidene)acetate
CID 143028213
ethyl (E)-3-(3-fluoro-1-methylpiperidin-3-yl)prop-2-enoate
CID 155238178
Ethyl 2-(1-methylpiperidin-4-ylidene)acetate
CID 274828
4,5-Dimethyl-5-[(piperidin-1-yl)methyl]furan-2(5H)-one
CID 13497372
[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate
CID 134956061
ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate
CID 132608971
2-methylpropyl (2E)-2-(1-propan-2-ylpiperidin-2-ylidene)acetate
CID 101464726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate?
The IUPAC name of ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate (CID 23565263) is ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate is CCOC(=O)C=C1C(C)CN(C)CC1C.
What is the InChIKey of ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate?
The InChIKey is SIIHJXHSGYDLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-15-12(14)6-11-9(2)7-13(4)8-10(11)3/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate?
ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate has a molecular weight of 211.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate is sourced from PubChem (CID 23565263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).