2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate

C26H49NO4 — CID 6424627

IUPAC2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C26H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-25(28)24-19-18-20-27(24)26(29)31-22-23(2)3/h23-24H,4-22H2,1-3H3
InChIKeyFZFWYLRVYUKYGQ-UHFFFAOYSA-N
MW439.68 g/mol
LogP7.27
Rot. Bonds18

About 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate

2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 6424627) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
PubChem CID6424627
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Name2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C26H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-25(28)24-19-18-20-27(24)26(29)31-22-23(2)3/h23-24H,4-22H2,1-3H3
InChIKeyFZFWYLRVYUKYGQ-UHFFFAOYSA-N
XLogP7.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (CID 6424627) is 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is FZFWYLRVYUKYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-25(28)24-19-18-20-27(24)26(29)31-22-23(2)3/h23-24H,4-22H2,1-3H3.
What are the key properties of 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 439.68 g/mol, XLogP of 7.27, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).