ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate

C10H16ClNO2 — CID 129213016

IUPACethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCN(Cl)C(C)C1
InChIInChI=1S/C10H16ClNO2/c1-3-14-10(13)7-9-4-5-12(11)8(2)6-9/h7-8H,3-6H2,1-2H3/b9-7+
InChIKeyJAPJJTQXHTXPGV-VQHVLOKHSA-N
MW217.70 g/mol
LogP2.11
Rot. Bonds2

About ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate

ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate (PubChem CID 129213016) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate
PubChem CID129213016
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Nameethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCN(Cl)C(C)C1
InChIInChI=1S/C10H16ClNO2/c1-3-14-10(13)7-9-4-5-12(11)8(2)6-9/h7-8H,3-6H2,1-2H3/b9-7+
InChIKeyJAPJJTQXHTXPGV-VQHVLOKHSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid
CID 174159887
ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
CID 130201775

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate (CID 129213016) is ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate is CCOC(=O)/C=C1\CCN(Cl)C(C)C1.
What is the InChIKey of ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate?
The InChIKey is JAPJJTQXHTXPGV-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-3-14-10(13)7-9-4-5-12(11)8(2)6-9/h7-8H,3-6H2,1-2H3/b9-7+.
What are the key properties of ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate?
ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate has a molecular weight of 217.70 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate is sourced from PubChem (CID 129213016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).