1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid

C17H23NO3 — CID 106977323

IUPAC1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)Cc1cccc(C)c1
InChIInChI=1S/C17H23NO3/c1-3-8-17(16(20)21)9-5-10-18(17)15(19)12-14-7-4-6-13(2)11-14/h4,6-7,11H,3,5,8-10,12H2,1-2H3,(H,20,21)
InChIKeyXEAMUHAWJFXHKN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid

1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977323) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977323
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)Cc1cccc(C)c1
InChIInChI=1S/C17H23NO3/c1-3-8-17(16(20)21)9-5-10-18(17)15(19)12-14-7-4-6-13(2)11-14/h4,6-7,11H,3,5,8-10,12H2,1-2H3,(H,20,21)
InChIKeyXEAMUHAWJFXHKN-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-hydroxyphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977237
1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296
(2R)-1-(2-phenylacetyl)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 155775308
1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977097
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
1-(3-amino-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975988
1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
1-(3-propoxypropanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977335

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106977323) is 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)Cc1cccc(C)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is XEAMUHAWJFXHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-8-17(16(20)21)9-5-10-18(17)15(19)12-14-7-4-6-13(2)11-14/h4,6-7,11H,3,5,8-10,12H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).