(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane

C9H20NO2+ — CID 144656148

IUPAC(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
SMILESCC.C[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C7H13NO2.C2H6/c1-8(2)5-3-4-6(8)7(9)10;1-2/h6H,3-5H2,1-2H3;1-2H3/p+1/t6-;/m0./s1
InChIKeyCCFXEIKZIKXVNA-RGMNGODLSA-O
MW174.26 g/mol
LogP1.34
Rot. Bonds1

About (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane (PubChem CID 144656148) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
PubChem CID144656148
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
SMILESCC.C[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C7H13NO2.C2H6/c1-8(2)5-3-4-6(8)7(9)10;1-2/h6H,3-5H2,1-2H3;1-2H3/p+1/t6-;/m0./s1
InChIKeyCCFXEIKZIKXVNA-RGMNGODLSA-O
XLogP1.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.34
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

(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
CID 5281111
1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
CID 58722953
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
CID 160596509
(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
CID 90115249
(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 101435789
3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
CID 101156252
(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid
CID 90115015
1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide
CID 123851329
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
CID 546923
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
CID 19958331
1,1-dimethylpiperidin-1-ium-4-carboxylic acid;hydroiodide
CID 175590401
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide
CID 72545097

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane?
The IUPAC name of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane (CID 144656148) is (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane.
What is the SMILES notation for (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane?
The canonical SMILES for (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane is CC.C[N+]1(C)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane?
The InChIKey is CCFXEIKZIKXVNA-RGMNGODLSA-O. The full InChI is InChI=1S/C7H13NO2.C2H6/c1-8(2)5-3-4-6(8)7(9)10;1-2/h6H,3-5H2,1-2H3;1-2H3/p+1/t6-;/m0./s1.
What are the key properties of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane?
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane has a molecular weight of 174.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane is sourced from PubChem (CID 144656148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).