2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate

C11H19N3O2+2 — CID 134856172

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
SMILESC[n+]1ccn(CCOC(=O)[C@@H]2CCC[NH2+]2)c1
InChIInChI=1S/C11H18N3O2/c1-13-5-6-14(9-13)7-8-16-11(15)10-3-2-4-12-10/h5-6,9-10,12H,2-4,7-8H2,1H3/q+1/p+1/t10-/m0/s1
InChIKeyVJGJPJSFJUFHTR-JTQLQIEISA-O
MW225.29 g/mol
LogP-1.42
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate

2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate (PubChem CID 134856172) has the molecular formula C11H19N3O2+2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
PubChem CID134856172
Molecular FormulaC11H19N3O2+2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
SMILESC[n+]1ccn(CCOC(=O)[C@@H]2CCC[NH2+]2)c1
InChIInChI=1S/C11H18N3O2/c1-13-5-6-14(9-13)7-8-16-11(15)10-3-2-4-12-10/h5-6,9-10,12H,2-4,7-8H2,1H3/q+1/p+1/t10-/m0/s1
InChIKeyVJGJPJSFJUFHTR-JTQLQIEISA-O
XLogP-1.42
TPSA51.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate (CID 134856172) is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate is C[n+]1ccn(CCOC(=O)[C@@H]2CCC[NH2+]2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate?
The InChIKey is VJGJPJSFJUFHTR-JTQLQIEISA-O. The full InChI is InChI=1S/C11H18N3O2/c1-13-5-6-14(9-13)7-8-16-11(15)10-3-2-4-12-10/h5-6,9-10,12H,2-4,7-8H2,1H3/q+1/p+1/t10-/m0/s1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate?
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of -1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 134856172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).