[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate

C16H18Cl3NO3 — CID 55304080

IUPAC[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCCC1CCCCN1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl3NO3/c1-2-10-5-3-4-8-20(10)13(21)9-23-16(22)14-11(17)6-7-12(18)15(14)19/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHACHKBSQKDQTSB-UHFFFAOYSA-N
MW378.68 g/mol
LogP4.59
Rot. Bonds4

About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 55304080) has the molecular formula C16H18Cl3NO3 and a molecular weight of 378.68 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID55304080
Molecular FormulaC16H18Cl3NO3
Molecular Weight378.68 g/mol
Exact Mass377.04
IUPAC Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCCC1CCCCN1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl3NO3/c1-2-10-5-3-4-8-20(10)13(21)9-23-16(22)14-11(17)6-7-12(18)15(14)19/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHACHKBSQKDQTSB-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dichlorophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 17249017
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 5063693
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 23904804
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 7203935
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133637
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 46791269
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557219
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204309
4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 18074126

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 55304080) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate is CCC1CCCCN1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is HACHKBSQKDQTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO3/c1-2-10-5-3-4-8-20(10)13(21)9-23-16(22)14-11(17)6-7-12(18)15(14)19/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 378.68 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 55304080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).