1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C15H19NO3 — CID 2926992

IUPAC1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-3-10(2)11-4-6-13(7-5-11)16-9-12(15(18)19)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyQQDZRLNEBVHNOB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2926992) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2926992
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-3-10(2)11-4-6-13(7-5-11)16-9-12(15(18)19)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyQQDZRLNEBVHNOB-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 2926992) is 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCC(C)c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QQDZRLNEBVHNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-10(2)11-4-6-13(7-5-11)16-9-12(15(18)19)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2926992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).