hexadecyl 1-pentanoylpyrrolidine-2-carboxylate

C26H49NO3 — CID 91695473

IUPAChexadecyl 1-pentanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCC
InChIInChI=1S/C26H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-30-26(29)24-20-19-22-27(24)25(28)21-6-4-2/h24H,3-23H2,1-2H3
InChIKeyHQURAHIWMBYIED-UHFFFAOYSA-N
MW423.68 g/mol
LogP7.19
Rot. Bonds19

About hexadecyl 1-pentanoylpyrrolidine-2-carboxylate

hexadecyl 1-pentanoylpyrrolidine-2-carboxylate (PubChem CID 91695473) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is hexadecyl 1-pentanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-pentanoylpyrrolidine-2-carboxylate
PubChem CID91695473
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Namehexadecyl 1-pentanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCC
InChIInChI=1S/C26H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-30-26(29)24-20-19-22-27(24)25(28)21-6-4-2/h24H,3-23H2,1-2H3
InChIKeyHQURAHIWMBYIED-UHFFFAOYSA-N
XLogP7.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexadecyl 1-pentanoylpyrrolidine-2-carboxylate 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 hexadecyl 1-pentanoylpyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl 1-pentanoylpyrrolidine-2-carboxylate (CID 91695473) is hexadecyl 1-pentanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl 1-pentanoylpyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl 1-pentanoylpyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCC.
What is the InChIKey of hexadecyl 1-pentanoylpyrrolidine-2-carboxylate?
The InChIKey is HQURAHIWMBYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-30-26(29)24-20-19-22-27(24)25(28)21-6-4-2/h24H,3-23H2,1-2H3.
What are the key properties of hexadecyl 1-pentanoylpyrrolidine-2-carboxylate?
hexadecyl 1-pentanoylpyrrolidine-2-carboxylate has a molecular weight of 423.68 g/mol, XLogP of 7.19, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-pentanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).