2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate

C13H21NO4 — CID 91721394

IUPAC2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCC(C)C
InChIInChI=1S/C13H21NO4/c1-4-8-17-13(16)14-7-5-6-11(14)12(15)18-9-10(2)3/h4,10-11H,1,5-9H2,2-3H3
InChIKeyLLWRIWUEFYEZFR-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.97
Rot. Bonds5

About 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (PubChem CID 91721394) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
PubChem CID91721394
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCC(C)C
InChIInChI=1S/C13H21NO4/c1-4-8-17-13(16)14-7-5-6-11(14)12(15)18-9-10(2)3/h4,10-11H,1,5-9H2,2-3H3
InChIKeyLLWRIWUEFYEZFR-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (CID 91721394) is 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CCCC1C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is LLWRIWUEFYEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-8-17-13(16)14-7-5-6-11(14)12(15)18-9-10(2)3/h4,10-11H,1,5-9H2,2-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91721394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).