1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C15H19NO3 — CID 2793698

IUPAC1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(15(18)19)9-14(16)17/h5-8,12H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyLMCVFDCBQBJVTN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2793698) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2793698
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(15(18)19)9-14(16)17/h5-8,12H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyLMCVFDCBQBJVTN-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

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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
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 2793698) is 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LMCVFDCBQBJVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(15(18)19)9-14(16)17/h5-8,12H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-butylphenyl)-5-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)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2793698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).