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

C16H22ClNO3 — CID 63136958

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CCOc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClNO3/c1-2-16(15(19)20)8-5-9-18(12-16)10-11-21-14-7-4-3-6-13(14)17/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,20)
InChIKeyPNPQXPMMLUQNQT-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.30
Rot. Bonds6

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

1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63136958) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID63136958
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CCOc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClNO3/c1-2-16(15(19)20)8-5-9-18(12-16)10-11-21-14-7-4-3-6-13(14)17/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,20)
InChIKeyPNPQXPMMLUQNQT-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]-3-ethylpiperidine-3-carboxylic acid
CID 63137041
3-ethyl-1-(3-phenoxypropyl)piperidine-3-carboxylic acid
CID 63137224
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148518
1-[2-(2-methylphenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148363
2-[2-(2-chlorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecane
CID 102850259
1-[2-(2-fluorophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152563
1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
3-(2-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)piperidine
CID 121418378
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
3-ethyl-1-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 76986276

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid (CID 63136958) is 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(CCOc2ccccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is PNPQXPMMLUQNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-16(15(19)20)8-5-9-18(12-16)10-11-21-14-7-4-3-6-13(14)17/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid?
1-[2-(2-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-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).