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

C15H20N2O3 — CID 104502591

IUPAC1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1CCC(C(=O)O)C1)c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-10(11-2-4-13(16)5-3-11)8-14(18)17-7-6-12(9-17)15(19)20/h2-5,10,12H,6-9,16H2,1H3,(H,19,20)
InChIKeyGGLDEXKCTCUPAM-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.70
Rot. Bonds4

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

1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 104502591) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID104502591
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1CCC(C(=O)O)C1)c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-10(11-2-4-13(16)5-3-11)8-14(18)17-7-6-12(9-17)15(19)20/h2-5,10,12H,6-9,16H2,1H3,(H,19,20)
InChIKeyGGLDEXKCTCUPAM-UHFFFAOYSA-N
XLogP1.70
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 107220455
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 104502088
3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid (CID 104502591) is 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid is CC(CC(=O)N1CCC(C(=O)O)C1)c1ccc(N)cc1.
What is the InChIKey of 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GGLDEXKCTCUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(11-2-4-13(16)5-3-11)8-14(18)17-7-6-12(9-17)15(19)20/h2-5,10,12H,6-9,16H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104502591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).