2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate

C9H18NO2+ — CID 6452992

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate
SMILESCC(=O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C9H18NO2/c1-9(11)12-8-7-10(2)5-3-4-6-10/h3-8H2,1-2H3/q+1
InChIKeyAMZJRURRCKEEGQ-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.79
Rot. Bonds3

About 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate

2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate (PubChem CID 6452992) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate
PubChem CID6452992
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate
SMILESCC(=O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C9H18NO2/c1-9(11)12-8-7-10(2)5-3-4-6-10/h3-8H2,1-2H3/q+1
InChIKeyAMZJRURRCKEEGQ-UHFFFAOYSA-N
XLogP0.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate (CID 6452992) is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate is CC(=O)OCC[N+]1(C)CCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate?
The InChIKey is AMZJRURRCKEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-9(11)12-8-7-10(2)5-3-4-6-10/h3-8H2,1-2H3/q+1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate?
2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate has a molecular weight of 172.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl acetate is sourced from PubChem (CID 6452992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).