1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid

C17H22ClNO4 — CID 82073151

IUPAC1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(=O)CCN1CCCC(C(=O)O)C1
InChIInChI=1S/C17H22ClNO4/c1-2-23-16-6-5-13(18)10-14(16)15(20)7-9-19-8-3-4-12(11-19)17(21)22/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,21,22)
InChIKeyABYHVGAKQCGLFZ-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.11
Rot. Bonds7

About 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid

1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid (PubChem CID 82073151) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
PubChem CID82073151
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(=O)CCN1CCCC(C(=O)O)C1
InChIInChI=1S/C17H22ClNO4/c1-2-23-16-6-5-13(18)10-14(16)15(20)7-9-19-8-3-4-12(11-19)17(21)22/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,21,22)
InChIKeyABYHVGAKQCGLFZ-UHFFFAOYSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82051122
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183441
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
1-[3-(2,5-dichlorophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82073050
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82050124
1-[3-(4-methoxy-3-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82064861
1-[3-(4-methoxy-2-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073354
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid (CID 82073151) is 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid is CCOc1ccc(Cl)cc1C(=O)CCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid?
The InChIKey is ABYHVGAKQCGLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-2-23-16-6-5-13(18)10-14(16)15(20)7-9-19-8-3-4-12(11-19)17(21)22/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,21,22).
What are the key properties of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid?
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82073151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).