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

C25H47NO4 — CID 6424626

IUPAC1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C25H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-24(27)23-18-17-19-26(23)25(28)30-21-22(2)3/h22-23H,4-21H2,1-3H3
InChIKeyXFMWCKULNPJPNZ-UHFFFAOYSA-N
MW425.65 g/mol
LogP6.88
Rot. Bonds17

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

1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424626) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424626
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C25H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-24(27)23-18-17-19-26(23)25(28)30-21-22(2)3/h22-23H,4-21H2,1-3H3
InChIKeyXFMWCKULNPJPNZ-UHFFFAOYSA-N
XLogP6.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.88
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 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate (CID 6424626) is 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is XFMWCKULNPJPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-24(27)23-18-17-19-26(23)25(28)30-21-22(2)3/h22-23H,4-21H2,1-3H3.
What are the key properties of 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 425.65 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-pentadecyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).