[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate

C16H21Cl2NO3 — CID 174800010

IUPAC[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)15(20)22-19-8-6-12(7-9-19)21-14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3
InChIKeyHEPMTFVTUOSQND-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.34
Rot. Bonds3

About [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174800010) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174800010
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)15(20)22-19-8-6-12(7-9-19)21-14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3
InChIKeyHEPMTFVTUOSQND-UHFFFAOYSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chloro-2-pyridinyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174622965
[4-(4-methylphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174977791
[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174813867
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174598916
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
4-(2,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549322
cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 152712132
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
4-(4-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl chloride;ethane
CID 142482897
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174800010) is [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(Oc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is HEPMTFVTUOSQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-16(2,3)15(20)22-19-8-6-12(7-9-19)21-14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 346.25 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174800010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).