4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid

C15H17ClN2O3 — CID 123553778

IUPAC4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1OCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C15H17ClN2O3/c16-13-1-2-14(12(9-13)10-17)21-8-5-11-3-6-18(7-4-11)15(19)20/h1-2,9,11H,3-8H2,(H,19,20)
InChIKeyHXKAQDXJKKYFSF-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.37
Rot. Bonds4

About 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid

4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid (PubChem CID 123553778) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid
PubChem CID123553778
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1OCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C15H17ClN2O3/c16-13-1-2-14(12(9-13)10-17)21-8-5-11-3-6-18(7-4-11)15(19)20/h1-2,9,11H,3-8H2,(H,19,20)
InChIKeyHXKAQDXJKKYFSF-UHFFFAOYSA-N
XLogP3.37
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile
CID 114796365
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
4-[3-(4-methoxycarbonyl-2-methylphenoxy)propyl]piperidine-1-carboxylic acid
CID 141206480
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
5-chloro-2-(2-cyclopropylethoxy)benzenesulfinic acid
CID 165453775
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
CID 66746354
4-(2-cyclopropylethoxy)naphthalene-1-carbonitrile
CID 106201503
(4-chlorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150807

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid (CID 123553778) is 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid is N#Cc1cc(Cl)ccc1OCCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid?
The InChIKey is HXKAQDXJKKYFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c16-13-1-2-14(12(9-13)10-17)21-8-5-11-3-6-18(7-4-11)15(19)20/h1-2,9,11H,3-8H2,(H,19,20).
What are the key properties of 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid?
4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid has a molecular weight of 308.76 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).