(2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid

C11H13N3O3 — CID 6350655

IUPAC(2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid
SMILESNc1ccc(NC2C[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C11H13N3O3/c12-6-1-3-7(4-2-6)13-8-5-9(11(16)17)14-10(8)15/h1-4,8-9,13H,5,12H2,(H,14,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyJXGFBTHKFXERPQ-GKAPJAKFSA-N
MW235.24 g/mol
LogP0.02
Rot. Bonds3

About (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid

(2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 6350655) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID6350655
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid
SMILESNc1ccc(NC2C[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C11H13N3O3/c12-6-1-3-7(4-2-6)13-8-5-9(11(16)17)14-10(8)15/h1-4,8-9,13H,5,12H2,(H,14,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyJXGFBTHKFXERPQ-GKAPJAKFSA-N
XLogP0.02
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid (CID 6350655) is (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid is Nc1ccc(NC2C[C@@H](C(=O)O)NC2=O)cc1.
What is the InChIKey of (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is JXGFBTHKFXERPQ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-6-1-3-7(4-2-6)13-8-5-9(11(16)17)14-10(8)15/h1-4,8-9,13H,5,12H2,(H,14,15)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid?
(2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-aminoanilino)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6350655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).