(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride

C13H20Cl3N3O4 — CID 45264474

IUPAC(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(CN2C[C@@](N)(C(=O)O)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H17N3O4.3ClH/c14-9-3-1-8(2-4-9)6-16-7-13(15,12(19)20)5-10(16)11(17)18;;;/h1-4,10H,5-7,14-15H2,(H,17,18)(H,19,20);3*1H/t10-,13-;;;/m1.../s1
InChIKeyBQCCRVRRRXVALT-PQZIMGEPSA-N
MW388.68 g/mol
LogP0.98
Rot. Bonds4

About (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride

(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride (PubChem CID 45264474) has the molecular formula C13H20Cl3N3O4 and a molecular weight of 388.68 g/mol. Its IUPAC name is (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride.

Molecular Properties

Compound Name(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride
PubChem CID45264474
Molecular FormulaC13H20Cl3N3O4
Molecular Weight388.68 g/mol
Exact Mass387.05
IUPAC Name(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(CN2C[C@@](N)(C(=O)O)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H17N3O4.3ClH/c14-9-3-1-8(2-4-9)6-16-7-13(15,12(19)20)5-10(16)11(17)18;;;/h1-4,10H,5-7,14-15H2,(H,17,18)(H,19,20);3*1H/t10-,13-;;;/m1.../s1
InChIKeyBQCCRVRRRXVALT-PQZIMGEPSA-N
XLogP0.98
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.68
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride?
The IUPAC name of (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride (CID 45264474) is (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride.
What is the SMILES notation for (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride?
The canonical SMILES for (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride is Cl.Cl.Cl.Nc1ccc(CN2C[C@@](N)(C(=O)O)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride?
The InChIKey is BQCCRVRRRXVALT-PQZIMGEPSA-N. The full InChI is InChI=1S/C13H17N3O4.3ClH/c14-9-3-1-8(2-4-9)6-16-7-13(15,12(19)20)5-10(16)11(17)18;;;/h1-4,10H,5-7,14-15H2,(H,17,18)(H,19,20);3*1H/t10-,13-;;;/m1.../s1.
What are the key properties of (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride?
(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride has a molecular weight of 388.68 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride is sourced from PubChem (CID 45264474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).