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

C13H18F3N3O4 — CID 25198598

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCOC(=O)[C@@H]2CCCN2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H18N3O2.C2HF3O2/c1-13-5-6-14(9-13)7-8-16-11(15)10-3-2-4-12-10;3-2(4,5)1(6)7/h5-6,9-10,12H,2-4,7-8H2,1H3;(H,6,7)/q+1;/p-1/t10-;/m0./s1
InChIKeyTVINOUANLDBCJI-PPHPATTJSA-M
MW337.30 g/mol
LogP-1.09
Rot. Bonds4

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

2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 25198598) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID25198598
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCOC(=O)[C@@H]2CCCN2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H18N3O2.C2HF3O2/c1-13-5-6-14(9-13)7-8-16-11(15)10-3-2-4-12-10;3-2(4,5)1(6)7/h5-6,9-10,12H,2-4,7-8H2,1H3;(H,6,7)/q+1;/p-1/t10-;/m0./s1
InChIKeyTVINOUANLDBCJI-PPHPATTJSA-M
XLogP-1.09
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;2,2,2-trifluoroacetate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate (CID 25198598) is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate is C[n+]1ccn(CCOC(=O)[C@@H]2CCCN2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is TVINOUANLDBCJI-PPHPATTJSA-M. The full InChI is InChI=1S/C11H18N3O2.C2HF3O2/c1-13-5-6-14(9-13)7-8-16-11(15)10-3-2-4-12-10;3-2(4,5)1(6)7/h5-6,9-10,12H,2-4,7-8H2,1H3;(H,6,7)/q+1;/p-1/t10-;/m0./s1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 337.30 g/mol, XLogP of -1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 25198598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).