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

C11H18N3O2+ — CID 25198599

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate
SMILESC[n+]1ccn(CCOC(=O)[C@@H]2CCCN2)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/t10-/m0/s1
InChIKeyVJGJPJSFJUFHTR-JTQLQIEISA-N
MW224.28 g/mol
LogP-0.39
Rot. Bonds4

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

2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 25198599) has the molecular formula C11H18N3O2+ and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate
PubChem CID25198599
Molecular FormulaC11H18N3O2+
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate
SMILESC[n+]1ccn(CCOC(=O)[C@@H]2CCCN2)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/t10-/m0/s1
InChIKeyVJGJPJSFJUFHTR-JTQLQIEISA-N
XLogP-0.39
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-pyrrolidine-2-carboxylate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate (CID 25198599) is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate is C[n+]1ccn(CCOC(=O)[C@@H]2CCCN2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is VJGJPJSFJUFHTR-JTQLQIEISA-N. 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/t10-/m0/s1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate?
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 224.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 25198599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).