1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid

C16H21NO3 — CID 120533845

IUPAC1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(CC(=O)N2CCC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-10-6-11(2)14(12(3)7-10)8-15(18)17-5-4-13(9-17)16(19)20/h6-7,13H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyPVHAWQGPYBWBOU-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.09
Rot. Bonds3

About 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120533845) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120533845
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(CC(=O)N2CCC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-10-6-11(2)14(12(3)7-10)8-15(18)17-5-4-13(9-17)16(19)20/h6-7,13H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyPVHAWQGPYBWBOU-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110803872
1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119354480
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409
(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135110128
1-[2-(4-tert-butyl-2,6-dimethylphenyl)acetyl]piperidine-4-carboxamide
CID 110769588
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694
1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120533907
(3S)-1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 124684647
methyl 4-[2-(2,4,6-trimethylphenyl)acetyl]morpholine-2-carboxylate
CID 122159279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 120533845) is 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)c(CC(=O)N2CCC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PVHAWQGPYBWBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-11(2)14(12(3)7-10)8-15(18)17-5-4-13(9-17)16(19)20/h6-7,13H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120533845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).