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

C18H33NO4 — CID 6424620

IUPAC1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C18H33NO4/c1-4-5-6-7-8-9-13-22-17(20)16-11-10-12-19(16)18(21)23-14-15(2)3/h15-16H,4-14H2,1-3H3
InChIKeyMQJARTOJBCIJTH-UHFFFAOYSA-N
MW327.46 g/mol
LogP4.15
Rot. Bonds10

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

1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424620) has the molecular formula C18H33NO4 and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424620
Molecular FormulaC18H33NO4
Molecular Weight327.46 g/mol
Exact Mass327.24
IUPAC Name1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C18H33NO4/c1-4-5-6-7-8-9-13-22-17(20)16-11-10-12-19(16)18(21)23-14-15(2)3/h15-16H,4-14H2,1-3H3
InChIKeyMQJARTOJBCIJTH-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 54.15
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-octyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate (CID 6424620) is 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate is CCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is MQJARTOJBCIJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-4-5-6-7-8-9-13-22-17(20)16-11-10-12-19(16)18(21)23-14-15(2)3/h15-16H,4-14H2,1-3H3.
What are the key properties of 1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-octyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 327.46 g/mol, XLogP of 4.15, 10 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-octyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).