1-butylpyrrolidin-1-ium acetate

C10H21NO2 — CID 118062280

IUPAC1-butylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1CCCC1
InChIInChI=1S/C8H17N.C2H4O2/c1-2-3-6-9-7-4-5-8-9;1-2(3)4/h2-8H2,1H3;1H3,(H,3,4)
InChIKeyQSGVFGBUNJUSBC-UHFFFAOYSA-N
MW187.28 g/mol
LogP-0.78
Rot. Bonds3

About 1-butylpyrrolidin-1-ium acetate

1-butylpyrrolidin-1-ium acetate (PubChem CID 118062280) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 1-butylpyrrolidin-1-ium acetate.

Molecular Properties

Compound Name1-butylpyrrolidin-1-ium acetate
PubChem CID118062280
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name1-butylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1CCCC1
InChIInChI=1S/C8H17N.C2H4O2/c1-2-3-6-9-7-4-5-8-9;1-2(3)4/h2-8H2,1H3;1H3,(H,3,4)
InChIKeyQSGVFGBUNJUSBC-UHFFFAOYSA-N
XLogP-0.78
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidin-1-ium acetate?
The IUPAC name of 1-butylpyrrolidin-1-ium acetate (CID 118062280) is 1-butylpyrrolidin-1-ium acetate.
What is the SMILES notation for 1-butylpyrrolidin-1-ium acetate?
The canonical SMILES for 1-butylpyrrolidin-1-ium acetate is CC(=O)[O-].CCCC[NH+]1CCCC1.
What is the InChIKey of 1-butylpyrrolidin-1-ium acetate?
The InChIKey is QSGVFGBUNJUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C2H4O2/c1-2-3-6-9-7-4-5-8-9;1-2(3)4/h2-8H2,1H3;1H3,(H,3,4).
What are the key properties of 1-butylpyrrolidin-1-ium acetate?
1-butylpyrrolidin-1-ium acetate has a molecular weight of 187.28 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidin-1-ium acetate is sourced from PubChem (CID 118062280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).