1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid

C16H22ClNO3 — CID 63137041

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-2-16(15(19)20)7-4-8-18(12-16)9-10-21-14-6-3-5-13(17)11-14/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,19,20)
InChIKeyICXFLTYHDFXLJB-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid

1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63137041) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID63137041
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-2-16(15(19)20)7-4-8-18(12-16)9-10-21-14-6-3-5-13(17)11-14/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,19,20)
InChIKeyICXFLTYHDFXLJB-UHFFFAOYSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126737
3-ethyl-1-(3-phenoxypropyl)piperidine-3-carboxylic acid
CID 63137224
1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136958
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148518
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
[1-[2-(3-chlorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773591
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501
3-(3-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 121418539
ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
CID 27186879
1-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 119923695
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid (CID 63137041) is 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(CCOc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is ICXFLTYHDFXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-16(15(19)20)7-4-8-18(12-16)9-10-21-14-6-3-5-13(17)11-14/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 311.81 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).