5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid

C16H21NO3 — CID 22115939

IUPAC5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-12-6-8-14(9-7-12)17-11-13(16(19)20)10-15(17)18/h6-9,13H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyBADSHKFBMXKNKP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.86
Rot. Bonds6

About 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22115939) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22115939
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-12-6-8-14(9-7-12)17-11-13(16(19)20)10-15(17)18/h6-9,13H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyBADSHKFBMXKNKP-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
Methyl 1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2902946
1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911491
1-(3,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741834
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741827
ethyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 2140509
Methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 577835
1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911975
1-(2,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2900371

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid (CID 22115939) is 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid is CCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BADSHKFBMXKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-12-6-8-14(9-7-12)17-11-13(16(19)20)10-15(17)18/h6-9,13H,2-5,10-11H2,1H3,(H,19,20).
What are the key properties of 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4-pentylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22115939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).