1,2-dimethylpyrrolidin-1-ium acetate

C8H17NO2 — CID 171570831

IUPAC1,2-dimethylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CC1CCC[NH+]1C
InChIInChI=1S/C6H13N.C2H4O2/c1-6-4-3-5-7(6)2;1-2(3)4/h6H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyLBILUEXPQUKWTK-UHFFFAOYSA-N
MW159.23 g/mol
LogP-1.56
Rot. Bonds

About 1,2-dimethylpyrrolidin-1-ium acetate

1,2-dimethylpyrrolidin-1-ium acetate (PubChem CID 171570831) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 1,2-dimethylpyrrolidin-1-ium acetate.

Molecular Properties

Compound Name1,2-dimethylpyrrolidin-1-ium acetate
PubChem CID171570831
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name1,2-dimethylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CC1CCC[NH+]1C
InChIInChI=1S/C6H13N.C2H4O2/c1-6-4-3-5-7(6)2;1-2(3)4/h6H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyLBILUEXPQUKWTK-UHFFFAOYSA-N
XLogP-1.56
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-methylpyrrolidin-1-ium-2-carboxylate
CID 6951136
1,4-dimethylpiperidin-1-ium acetate
CID 171571509
(2S)-1-methylpiperidin-1-ium-2-carboxylate
CID 6993265
2-butyl-1-methylpiperidin-1-ium acetate
CID 171570799
zirconium acetate
CID 18596
2-methyl-1-nonylpiperidin-1-ium acetate
CID 171569648
2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate
CID 171440169
tricyclopentylsulfanium acetate
CID 162329415
2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetate
CID 7258516
azanide;platinum(2+);acetate
CID 11988358
1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one
CID 6946847
CID 101096124
CID 101096124

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyrrolidin-1-ium acetate?
The IUPAC name of 1,2-dimethylpyrrolidin-1-ium acetate (CID 171570831) is 1,2-dimethylpyrrolidin-1-ium acetate.
What is the SMILES notation for 1,2-dimethylpyrrolidin-1-ium acetate?
The canonical SMILES for 1,2-dimethylpyrrolidin-1-ium acetate is CC(=O)[O-].CC1CCC[NH+]1C.
What is the InChIKey of 1,2-dimethylpyrrolidin-1-ium acetate?
The InChIKey is LBILUEXPQUKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C2H4O2/c1-6-4-3-5-7(6)2;1-2(3)4/h6H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1,2-dimethylpyrrolidin-1-ium acetate?
1,2-dimethylpyrrolidin-1-ium acetate has a molecular weight of 159.23 g/mol, XLogP of -1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyrrolidin-1-ium acetate is sourced from PubChem (CID 171570831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).