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

C22H41NO4 — CID 6424623

IUPAC2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-17-26-21(24)20-15-14-16-23(20)22(25)27-18-19(2)3/h19-20H,4-18H2,1-3H3
InChIKeyXVBXPEISHYKJMB-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.71
Rot. Bonds14

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

2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 6424623) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
PubChem CID6424623
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-17-26-21(24)20-15-14-16-23(20)22(25)27-18-19(2)3/h19-20H,4-18H2,1-3H3
InChIKeyXVBXPEISHYKJMB-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.71
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-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (CID 6424623) is 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is XVBXPEISHYKJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-17-26-21(24)20-15-14-16-23(20)22(25)27-18-19(2)3/h19-20H,4-18H2,1-3H3.
What are the key properties of 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 383.57 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).