(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid

C9H14N3O2+ — CID 45102855

IUPAC(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn([C@@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C9H13N3O2/c1-11-2-3-12(6-11)7-4-8(9(13)14)10-5-7/h2-3,6-8,10H,4-5H2,1H3/p+1/t7-,8-/m0/s1
InChIKeyHCDSPMZPTKCKQR-YUMQZZPRSA-O
MW196.23 g/mol
LogP-0.70
Rot. Bonds2

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

(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 45102855) has the molecular formula C9H14N3O2+ and a molecular weight of 196.23 g/mol. Its IUPAC name is (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID45102855
Molecular FormulaC9H14N3O2+
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid
SMILESC[n+]1ccn([C@@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C9H13N3O2/c1-11-2-3-12(6-11)7-4-8(9(13)14)10-5-7/h2-3,6-8,10H,4-5H2,1H3/p+1/t7-,8-/m0/s1
InChIKeyHCDSPMZPTKCKQR-YUMQZZPRSA-O
XLogP-0.70
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic Acid
CID 10241837
5H,6H,7H-pyrrolo[1,2-a]imidazole-5-carboxylic acid hydrochloride
CID 165672600
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-5-(2-amino-1H-imidazol-1-yl)pentanoic acid
CID 91253396
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
(4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-L-proline
CID 70748216
(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175991648
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid (CID 45102855) is (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid is C[n+]1ccn([C@@H]2CN[C@H](C(=O)O)C2)c1.
What is the InChIKey of (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is HCDSPMZPTKCKQR-YUMQZZPRSA-O. The full InChI is InChI=1S/C9H13N3O2/c1-11-2-3-12(6-11)7-4-8(9(13)14)10-5-7/h2-3,6-8,10H,4-5H2,1H3/p+1/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45102855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).