2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone

C9H17NO2 — CID 116572449

IUPAC2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone
SMILESCCOCC(=O)C1CNCC1C
InChIInChI=1S/C9H17NO2/c1-3-12-6-9(11)8-5-10-4-7(8)2/h7-8,10H,3-6H2,1-2H3
InChIKeyAIBPSEQJZKNTCB-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.45
Rot. Bonds4

About 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone

2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone (PubChem CID 116572449) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone
PubChem CID116572449
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone
SMILESCCOCC(=O)C1CNCC1C
InChIInChI=1S/C9H17NO2/c1-3-12-6-9(11)8-5-10-4-7(8)2/h7-8,10H,3-6H2,1-2H3
InChIKeyAIBPSEQJZKNTCB-UHFFFAOYSA-N
XLogP0.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone (CID 116572449) is 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone is CCOCC(=O)C1CNCC1C.
What is the InChIKey of 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone?
The InChIKey is AIBPSEQJZKNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-12-6-9(11)8-5-10-4-7(8)2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone?
2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone has a molecular weight of 171.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 116572449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).