(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid

C11H18N3O3+ — CID 16720361

IUPAC(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn(CCO[C@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C11H17N3O3/c1-13-2-3-14(8-13)4-5-17-9-6-10(11(15)16)12-7-9/h2-3,8-10,12H,4-7H2,1H3/p+1/t9-,10+/m1/s1
InChIKeyYXQZWKQWONGVPB-ZJUUUORDSA-O
MW240.28 g/mol
LogP-0.86
Rot. Bonds5

About (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid (PubChem CID 16720361) has the molecular formula C11H18N3O3+ and a molecular weight of 240.28 g/mol. Its IUPAC name is (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid
PubChem CID16720361
Molecular FormulaC11H18N3O3+
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn(CCO[C@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C11H17N3O3/c1-13-2-3-14(8-13)4-5-17-9-6-10(11(15)16)12-7-9/h2-3,8-10,12H,4-7H2,1H3/p+1/t9-,10+/m1/s1
InChIKeyYXQZWKQWONGVPB-ZJUUUORDSA-O
XLogP-0.86
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-{2-[(2s)-pyrrolidine-2-carbonyloxy]-ethyl}-1h-imidazol-3-ium trifluoroacetate
CID 25198598
1-Ethyl-3-methyl-1H-imidazol-3-ium L-prolinate
CID 25053223
1-Butyl-3-methylimidazolium l-prolinate
CID 129846581
1-Butyl-2,3-dimethylimidazolium (s)-2-pyrrolidinecarboxylic acid salt
CID 132471902
1-Octyl-3-methylimidazolium l-prolinate
CID 141416876
(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
CID 11961579
(2S,4S)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
CID 25223526
(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid
CID 45102855
1-Hydroxylethyl-1-methylimidazolium prolinate
CID 129832555
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
CID 134856172
(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134856431
S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate
CID 134946412

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid (CID 16720361) is (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid is C[n+]1ccn(CCO[C@H]2CN[C@H](C(=O)O)C2)c1.
What is the InChIKey of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is YXQZWKQWONGVPB-ZJUUUORDSA-O. The full InChI is InChI=1S/C11H17N3O3/c1-13-2-3-14(8-13)4-5-17-9-6-10(11(15)16)12-7-9/h2-3,8-10,12H,4-7H2,1H3/p+1/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16720361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).