1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C16H21NO3 — CID 63722057

IUPAC1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO3/c1-10-4-5-11(2)13(6-10)7-15(18)17-8-12(3)14(9-17)16(19)20/h4-6,12,14H,7-9H2,1-3H3,(H,19,20)
InChIKeyRGNWUMRVPZJGPE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.03
Rot. Bonds3

About 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63722057) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63722057
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO3/c1-10-4-5-11(2)13(6-10)7-15(18)17-8-12(3)14(9-17)16(19)20/h4-6,12,14H,7-9H2,1-3H3,(H,19,20)
InChIKeyRGNWUMRVPZJGPE-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934393
1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 102937921
4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
1-[2-(2-hydroxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 80741465
1-(3-amino-4-cyclopropylpyrrolidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 156604862
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98536830
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
1-[2-(chloromethyl)morpholin-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 81210812
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
2-(2,5-dimethylphenyl)-1-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]ethanone
CID 114500701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63722057) is 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(C)c(CC(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RGNWUMRVPZJGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-4-5-11(2)13(6-10)7-15(18)17-8-12(3)14(9-17)16(19)20/h4-6,12,14H,7-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63722057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).