1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid

C15H18ClNO4 — CID 120684308

IUPAC1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(Cl)c1CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H18ClNO4/c1-21-13-6-2-5-12(16)11(13)8-14(18)17-7-3-4-10(9-17)15(19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyIHNANMHTWWECNO-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.21
Rot. Bonds4

About 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid

1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 120684308) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
PubChem CID120684308
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(Cl)c1CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H18ClNO4/c1-21-13-6-2-5-12(16)11(13)8-14(18)17-7-3-4-10(9-17)15(19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyIHNANMHTWWECNO-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
(6R)-4-[2-(2-chloro-6-methoxyphenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120689579
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-(3-aminopiperidin-1-yl)-2-(2,6-dimethoxyphenyl)ethanone;hydrochloride
CID 119380108
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307
methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
CID 112733652
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
1-(2-fluoro-6-methoxybenzoyl)piperidine-3-carboxylic acid
CID 65432629
1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 84613825
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid (CID 120684308) is 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid is COc1cccc(Cl)c1CC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is IHNANMHTWWECNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-21-13-6-2-5-12(16)11(13)8-14(18)17-7-3-4-10(9-17)15(19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid?
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120684308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).