1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid

C15H18ClNO4 — CID 107069152

IUPAC1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)COc2ccccc2Cl)C1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-10-5-4-8-17(14(10)15(19)20)13(18)9-21-12-7-3-2-6-11(12)16/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,19,20)
InChIKeyPJNRMKHIOJWAPP-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid

1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069152) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107069152
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)COc2ccccc2Cl)C1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-10-5-4-8-17(14(10)15(19)20)13(18)9-21-12-7-3-2-6-11(12)16/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,19,20)
InChIKeyPJNRMKHIOJWAPP-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidine-2-carboxylic acid
CID 107072550
1-[2-(2-chlorophenoxy)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106742122
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
2-(2-chlorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119471869
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 23904804

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid (CID 107069152) is 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)COc2ccccc2Cl)C1C(=O)O.
What is the InChIKey of 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is PJNRMKHIOJWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-10-5-4-8-17(14(10)15(19)20)13(18)9-21-12-7-3-2-6-11(12)16/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid?
1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).