1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C15H19NO3 — CID 43378466

IUPAC1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCCCc1ccc(N2CCC(C(=O)O)C2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(14(16)17)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyGESFTQDDQVDWHC-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 43378466) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID43378466
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCCCc1ccc(N2CCC(C(=O)O)C2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(14(16)17)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyGESFTQDDQVDWHC-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 43378466) is 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid is CCCCc1ccc(N2CCC(C(=O)O)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GESFTQDDQVDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(14(16)17)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 43378466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).