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

C11H18BrN3O3 — CID 16720360

IUPAC(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide
SMILESC[n+]1ccn(CCO[C@H]2CN[C@H](C(=O)O)C2)c1.[Br-]
InChIInChI=1S/C11H17N3O3.BrH/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;1H/t9-,10+;/m1./s1
InChIKeyFGUVIMUYKFKVHH-UXQCFNEQSA-N
MW320.19 g/mol
LogP-3.85
Rot. Bonds5

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

(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide (PubChem CID 16720360) has the molecular formula C11H18BrN3O3 and a molecular weight of 320.19 g/mol. Its IUPAC name is (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide.

Molecular Properties

Compound Name(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide
PubChem CID16720360
Molecular FormulaC11H18BrN3O3
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide
SMILESC[n+]1ccn(CCO[C@H]2CN[C@H](C(=O)O)C2)c1.[Br-]
InChIInChI=1S/C11H17N3O3.BrH/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;1H/t9-,10+;/m1./s1
InChIKeyFGUVIMUYKFKVHH-UXQCFNEQSA-N
XLogP-3.85
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 5-3.85
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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide?
The IUPAC name of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide (CID 16720360) is (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide.
What is the SMILES notation for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide?
The canonical SMILES for (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide is C[n+]1ccn(CCO[C@H]2CN[C@H](C(=O)O)C2)c1.[Br-].
What is the InChIKey of (2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide?
The InChIKey is FGUVIMUYKFKVHH-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H17N3O3.BrH/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;1H/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 bromide?
(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide has a molecular weight of 320.19 g/mol, XLogP of -3.85, 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 bromide is sourced from PubChem (CID 16720360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).