1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid

C16H20ClNO4 — CID 84613825

IUPAC1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(CC(=O)N2CCCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO4/c1-2-22-14-6-5-11(8-13(14)17)9-15(19)18-7-3-4-12(10-18)16(20)21/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,20,21)
InChIKeyRALKLBZBJBPZSW-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid

1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 84613825) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
PubChem CID84613825
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(CC(=O)N2CCCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO4/c1-2-22-14-6-5-11(8-13(14)17)9-15(19)18-7-3-4-12(10-18)16(20)21/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,20,21)
InChIKeyRALKLBZBJBPZSW-UHFFFAOYSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
(3S)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 119173861
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid (CID 84613825) is 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid is CCOc1ccc(CC(=O)N2CCCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is RALKLBZBJBPZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-22-14-6-5-11(8-13(14)17)9-15(19)18-7-3-4-12(10-18)16(20)21/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid?
1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84613825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).