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

C12H21NO4 — CID 6424638

IUPAC2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C12H21NO4/c1-4-16-11(14)10-6-5-7-13(10)12(15)17-8-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyCPUIHWCEYFMZBG-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.81
Rot. Bonds4

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

2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 6424638) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
PubChem CID6424638
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C12H21NO4/c1-4-16-11(14)10-6-5-7-13(10)12(15)17-8-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyCPUIHWCEYFMZBG-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (CID 6424638) is 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is CPUIHWCEYFMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-16-11(14)10-6-5-7-13(10)12(15)17-8-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).