1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H23NO3 — CID 63146439

IUPAC1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CCC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-3-13-4-6-14(7-5-13)8-9-15(19)18-11-10-17(2,12-18)16(20)21/h4-7H,3,8-12H2,1-2H3,(H,20,21)
InChIKeyJBNAAARHKSQXKA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.50
Rot. Bonds5

About 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146439) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146439
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CCC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-3-13-4-6-14(7-5-13)8-9-15(19)18-11-10-17(2,12-18)16(20)21/h4-7H,3,8-12H2,1-2H3,(H,20,21)
InChIKeyJBNAAARHKSQXKA-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
CID 97022319
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
1-[5-(4-ethylphenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256824
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122006185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63146439) is 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is CCc1ccc(CCC(=O)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JBNAAARHKSQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-13-4-6-14(7-5-13)8-9-15(19)18-11-10-17(2,12-18)16(20)21/h4-7H,3,8-12H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).