2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid

C7H14NO2+ — CID 58463490

IUPAC2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid
SMILESC[N+]1(C)CC(CC(=O)O)C1
InChIInChI=1S/C7H13NO2/c1-8(2)4-6(5-8)3-7(9)10/h6H,3-5H2,1-2H3/p+1
InChIKeyMKENFMKVHVQQGQ-UHFFFAOYSA-O
MW144.19 g/mol
LogP0.17
Rot. Bonds2

About 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid

2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid (PubChem CID 58463490) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid
PubChem CID58463490
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid
SMILESC[N+]1(C)CC(CC(=O)O)C1
InChIInChI=1S/C7H13NO2/c1-8(2)4-6(5-8)3-7(9)10/h6H,3-5H2,1-2H3/p+1
InChIKeyMKENFMKVHVQQGQ-UHFFFAOYSA-O
XLogP0.17
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 ≤ 50.17
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

4-(Dimethylamino)butyric acid
CID 239820
3-Azetidineacetic acid
CID 11768547
2-(1-Methylazetidin-3-yl)acetic acid hydrochloride
CID 121553029
4-(Dimethylamino)-3-methylbutanoic acid hydrochloride
CID 137838643
2-(1-Ethylazetidin-3-yl)acetic acid hydrochloride
CID 170915600
CID 18954187
CID 18954187
2-(Azetidin-3-yl)propanoic acid
CID 75478613
2-(1-Methylazetidin-3-yl)acetic acid
CID 58669481
2-(3-Fluoro-1-propan-2-ylazetidin-3-yl)acetic acid
CID 134533991
4-[Fluoro(methyl)amino]-2-methylbutanoic acid
CID 143059202
4-(Dimethylamino)-2-(fluoromethyl)butanoic acid
CID 145260125
2-(1-Methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 155163074

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid (CID 58463490) is 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid is C[N+]1(C)CC(CC(=O)O)C1.
What is the InChIKey of 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid?
The InChIKey is MKENFMKVHVQQGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO2/c1-8(2)4-6(5-8)3-7(9)10/h6H,3-5H2,1-2H3/p+1.
What are the key properties of 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid?
2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid has a molecular weight of 144.19 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylazetidin-1-ium-3-yl)acetic acid is sourced from PubChem (CID 58463490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).