(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid

C11H16N3O4+ — CID 134856431

IUPAC(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn(COC(=O)[C@@H]2CCC(C(=O)O)N2)c1
InChIInChI=1S/C11H15N3O4/c1-13-4-5-14(6-13)7-18-11(17)9-3-2-8(12-9)10(15)16/h4-6,8-9,12H,2-3,7H2,1H3/p+1/t8?,9-/m0/s1
InChIKeyABEJZYBFMNVXHS-GKAPJAKFSA-O
MW254.27 g/mol
LogP-0.98
Rot. Bonds4

About (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid

(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 134856431) has the molecular formula C11H16N3O4+ and a molecular weight of 254.27 g/mol. Its IUPAC name is (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID134856431
Molecular FormulaC11H16N3O4+
Molecular Weight254.27 g/mol
Exact Mass254.11
IUPAC Name(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn(COC(=O)[C@@H]2CCC(C(=O)O)N2)c1
InChIInChI=1S/C11H15N3O4/c1-13-4-5-14(6-13)7-18-11(17)9-3-2-8(12-9)10(15)16/h4-6,8-9,12H,2-3,7H2,1H3/p+1/t8?,9-/m0/s1
InChIKeyABEJZYBFMNVXHS-GKAPJAKFSA-O
XLogP-0.98
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 ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid methyl ester
CID 44306533
Glyoxal-lysine dimer
CID 46878529
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
2-Amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid
CID 25204059
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
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
CID 134856172

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid (CID 134856431) is (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid is C[n+]1ccn(COC(=O)[C@@H]2CCC(C(=O)O)N2)c1.
What is the InChIKey of (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ABEJZYBFMNVXHS-GKAPJAKFSA-O. The full InChI is InChI=1S/C11H15N3O4/c1-13-4-5-14(6-13)7-18-11(17)9-3-2-8(12-9)10(15)16/h4-6,8-9,12H,2-3,7H2,1H3/p+1/t8?,9-/m0/s1.
What are the key properties of (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134856431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).