1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid

C14H17Cl2NO3 — CID 43440816

IUPAC1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H17Cl2NO3/c15-11-3-4-13(12(16)8-11)20-7-6-17-5-1-2-10(9-17)14(18)19/h3-4,8,10H,1-2,5-7,9H2,(H,18,19)
InChIKeyCCHFPKAFXPRSHG-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid

1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 43440816) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
PubChem CID43440816
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H17Cl2NO3/c15-11-3-4-13(12(16)8-11)20-7-6-17-5-1-2-10(9-17)14(18)19/h3-4,8,10H,1-2,5-7,9H2,(H,18,19)
InChIKeyCCHFPKAFXPRSHG-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073151
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842602
1-[2-(2-chlorophenoxy)ethyl]-N,N-dimethylpiperidine-3-carboxamide
CID 86869685
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
[1-[2-(2,4-dichlorophenoxy)ethyl]piperidin-4-yl] carbamate
CID 91459026
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid (CID 43440816) is 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCOc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is CCHFPKAFXPRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c15-11-3-4-13(12(16)8-11)20-7-6-17-5-1-2-10(9-17)14(18)19/h3-4,8,10H,1-2,5-7,9H2,(H,18,19).
What are the key properties of 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid?
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid has a molecular weight of 318.20 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43440816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).