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

C11H16N3O4+ — CID 11961579

IUPAC(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn(CC(=O)O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C11H15N3O4/c1-13-2-3-14(7-13)6-10(15)18-8-4-9(11(16)17)12-5-8/h2-3,7-9,12H,4-6H2,1H3/p+1/t8-,9+/m1/s1
InChIKeyQHCLIMYTLWUZHL-BDAKNGLRSA-O
MW254.27 g/mol
LogP-1.33
Rot. Bonds4

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

(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 11961579) has the molecular formula C11H16N3O4+ and a molecular weight of 254.27 g/mol. Its IUPAC name is (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
PubChem CID11961579
Molecular FormulaC11H16N3O4+
Molecular Weight254.27 g/mol
Exact Mass254.11
IUPAC Name(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn(CC(=O)O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C11H15N3O4/c1-13-2-3-14(7-13)6-10(15)18-8-4-9(11(16)17)12-5-8/h2-3,7-9,12H,4-6H2,1H3/p+1/t8-,9+/m1/s1
InChIKeyQHCLIMYTLWUZHL-BDAKNGLRSA-O
XLogP-1.33
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,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
1-Butyl-3-vinylimidazolium prolinate
CID 155490287

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid (CID 11961579) is (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid is C[n+]1ccn(CC(=O)O[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)acetyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is QHCLIMYTLWUZHL-BDAKNGLRSA-O. The full InChI is InChI=1S/C11H15N3O4/c1-13-2-3-14(7-13)6-10(15)18-8-4-9(11(16)17)12-5-8/h2-3,7-9,12H,4-6H2,1H3/p+1/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of -1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11961579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).