1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid

C20H27NO4 — CID 119354317

IUPAC1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C20H27NO4/c1-2-3-4-5-15-6-8-16(9-7-15)18(22)10-11-19(23)21-13-12-17(14-21)20(24)25/h6-9,17H,2-5,10-14H2,1H3,(H,24,25)
InChIKeyFKHHBVQHFXMJMA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.32
Rot. Bonds9

About 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid

1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354317) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354317
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C20H27NO4/c1-2-3-4-5-15-6-8-16(9-7-15)18(22)10-11-19(23)21-13-12-17(14-21)20(24)25/h6-9,17H,2-5,10-14H2,1H3,(H,24,25)
InChIKeyFKHHBVQHFXMJMA-UHFFFAOYSA-N
XLogP3.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
CID 23635363
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid (CID 119354317) is 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid is CCCCCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FKHHBVQHFXMJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-3-4-5-15-6-8-16(9-7-15)18(22)10-11-19(23)21-13-12-17(14-21)20(24)25/h6-9,17H,2-5,10-14H2,1H3,(H,24,25).
What are the key properties of 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).