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

C11H19N3O2 — CID 25053223

IUPAC1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate
SMILESCCn1cc[n+](C)c1.O=C([O-])[C@@H]1CCCN1
InChIInChI=1S/C6H11N2.C5H9NO2/c1-3-8-5-4-7(2)6-8;7-5(8)4-2-1-3-6-4/h4-6H,3H2,1-2H3;4,6H,1-3H2,(H,7,8)/q+1;/p-1/t;4-/m.0/s1
InChIKeyMDQLULFJEJPGQQ-VWMHFEHESA-M
MW225.29 g/mol
LogP-1.18
Rot. Bonds2

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

1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate (PubChem CID 25053223) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate
PubChem CID25053223
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate
SMILESCCn1cc[n+](C)c1.O=C([O-])[C@@H]1CCCN1
InChIInChI=1S/C6H11N2.C5H9NO2/c1-3-8-5-4-7(2)6-8;7-5(8)4-2-1-3-6-4/h4-6H,3H2,1-2H3;4,6H,1-3H2,(H,7,8)/q+1;/p-1/t;4-/m.0/s1
InChIKeyMDQLULFJEJPGQQ-VWMHFEHESA-M
XLogP-1.18
TPSA60.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-1.18
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 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate (CID 25053223) is 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate is CCn1cc[n+](C)c1.O=C([O-])[C@@H]1CCCN1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate?
The InChIKey is MDQLULFJEJPGQQ-VWMHFEHESA-M. The full InChI is InChI=1S/C6H11N2.C5H9NO2/c1-3-8-5-4-7(2)6-8;7-5(8)4-2-1-3-6-4/h4-6H,3H2,1-2H3;4,6H,1-3H2,(H,7,8)/q+1;/p-1/t;4-/m.0/s1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate?
1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of -1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;(2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 25053223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).