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

C17H23NO3 — CID 22116017

IUPAC1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-13-7-9-15(10-8-13)18-12-14(17(20)21)11-16(18)19/h7-10,14H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyUMJHYGXDDQXNMW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.25
Rot. Bonds7

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

1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22116017) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22116017
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-13-7-9-15(10-8-13)18-12-14(17(20)21)11-16(18)19/h7-10,14H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyUMJHYGXDDQXNMW-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 22116017) is 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCCCCCc1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UMJHYGXDDQXNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-5-6-13-7-9-15(10-8-13)18-12-14(17(20)21)11-16(18)19/h7-10,14H,2-6,11-12H2,1H3,(H,20,21).
What are the key properties of 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).