1-hexyl-5-oxopyrrolidine-3-carboxylic acid

C11H19NO3 — CID 3031549

IUPAC1-hexyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H19NO3/c1-2-3-4-5-6-12-8-9(11(14)15)7-10(12)13/h9H,2-8H2,1H3,(H,14,15)
InChIKeyVHKDTUOUWLJSJT-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.50
Rot. Bonds6

About 1-hexyl-5-oxopyrrolidine-3-carboxylic acid

1-hexyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3031549) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-hexyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3031549
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-hexyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H19NO3/c1-2-3-4-5-6-12-8-9(11(14)15)7-10(12)13/h9H,2-8H2,1H3,(H,14,15)
InChIKeyVHKDTUOUWLJSJT-UHFFFAOYSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hexyl-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-hexyl-5-oxopyrrolidine-3-carboxylic acid (CID 3031549) is 1-hexyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-hexyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-hexyl-5-oxopyrrolidine-3-carboxylic acid is CCCCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-hexyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is VHKDTUOUWLJSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-4-5-6-12-8-9(11(14)15)7-10(12)13/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-hexyl-5-oxopyrrolidine-3-carboxylic acid?
1-hexyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).