1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C14H15Cl2NO4 — CID 63721708

IUPAC1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Cl)CC1C(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(15)4-11(12)16/h2-4,8,10H,5-7H2,1H3,(H,19,20)
InChIKeyURQCDMGLEXVZSN-UHFFFAOYSA-N
MW332.18 g/mol
LogP2.55
Rot. Bonds4

About 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721708) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721708
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Cl)CC1C(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(15)4-11(12)16/h2-4,8,10H,5-7H2,1H3,(H,19,20)
InChIKeyURQCDMGLEXVZSN-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 23856365
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166
2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110602168
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63721708) is 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)COc2ccc(Cl)cc2Cl)CC1C(=O)O.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is URQCDMGLEXVZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(15)4-11(12)16/h2-4,8,10H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.18 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).