2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid

C7H14NO2+ — CID 10352272

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid
SMILESC[N+]1(CC(=O)O)CCCC1
InChIInChI=1S/C7H13NO2/c1-8(6-7(9)10)4-2-3-5-8/h2-6H2,1H3/p+1
InChIKeyVKYNUXVHEIKKND-UHFFFAOYSA-O
MW144.19 g/mol
LogP0.31
Rot. Bonds2

About 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid

2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid (PubChem CID 10352272) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid
PubChem CID10352272
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid
SMILESC[N+]1(CC(=O)O)CCCC1
InChIInChI=1S/C7H13NO2/c1-8(6-7(9)10)4-2-3-5-8/h2-6H2,1H3/p+1
InChIKeyVKYNUXVHEIKKND-UHFFFAOYSA-O
XLogP0.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, pyrrolidin-1-yl-, methyl ester
CID 30903
Pyrrolidin-1-ylacetic acid
CID 414564
2-(Pyrrolidin-1-yl)acetic acid hydrochloride
CID 13022016
2-(1-Methylpyrrolidin-1-ium-1-yl)acetic acid chloride
CID 10352271
2-Pyrrolidin-1-ylpropanoic acid
CID 3157177
Butyl-(carboxymethyl)-dimethylazanium chloride
CID 44366677
2,5-Dimethyl-1-pyrrolidineacetic acid
CID 21332271
2-(Pyrrolidin-1-yl)propanoic acid hydrochloride
CID 45074903
2-(Methyl(propyl)amino)acetic acid hydrochloride
CID 50988218
2-(2-Methylpyrrolidin-1-yl)acetic acid hydrochloride
CID 67010786
2,2'-(Propylazanediyl)diacetic acid
CID 15117138
2-(3-Methylpyrrolidin-1-yl)acetic acid hydrochloride
CID 119031697

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid (CID 10352272) is 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid is C[N+]1(CC(=O)O)CCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid?
The InChIKey is VKYNUXVHEIKKND-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO2/c1-8(6-7(9)10)4-2-3-5-8/h2-6H2,1H3/p+1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid?
2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid has a molecular weight of 144.19 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)acetic acid is sourced from PubChem (CID 10352272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).