(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid

C9H13N3O2 — CID 89103770

IUPAC(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](c2ncc[nH]2)N(C(=O)O)C1
InChIInChI=1S/C9H13N3O2/c1-6-4-7(8-10-2-3-11-8)12(5-6)9(13)14/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,13,14)/t6-,7-/m0/s1
InChIKeyAEVQMSRPMXOOFP-BQBZGAKWSA-N
MW195.22 g/mol
LogP1.47
Rot. Bonds1

About (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid

(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 89103770) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
PubChem CID89103770
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](c2ncc[nH]2)N(C(=O)O)C1
InChIInChI=1S/C9H13N3O2/c1-6-4-7(8-10-2-3-11-8)12(5-6)9(13)14/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,13,14)/t6-,7-/m0/s1
InChIKeyAEVQMSRPMXOOFP-BQBZGAKWSA-N
XLogP1.47
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid (CID 89103770) is (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid is C[C@H]1C[C@@H](c2ncc[nH]2)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is AEVQMSRPMXOOFP-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-4-7(8-10-2-3-11-8)12(5-6)9(13)14/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89103770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).