(3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione

C12H14FN3O2 — CID 872593

IUPAC(3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione
SMILESCN(C)N1C(=O)C[C@H](Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C12H14FN3O2/c1-15(2)16-11(17)7-10(12(16)18)14-9-5-3-8(13)4-6-9/h3-6,10,14H,7H2,1-2H3/t10-/m0/s1
InChIKeyRSBQRTBKNWAGQP-JTQLQIEISA-N
MW251.26 g/mol
LogP0.84
Rot. Bonds3

About (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione

(3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione (PubChem CID 872593) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione
PubChem CID872593
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name(3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione
SMILESCN(C)N1C(=O)C[C@H](Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C12H14FN3O2/c1-15(2)16-11(17)7-10(12(16)18)14-9-5-3-8(13)4-6-9/h3-6,10,14H,7H2,1-2H3/t10-/m0/s1
InChIKeyRSBQRTBKNWAGQP-JTQLQIEISA-N
XLogP0.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione (CID 872593) is (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione is CN(C)N1C(=O)C[C@H](Nc2ccc(F)cc2)C1=O.
What is the InChIKey of (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione?
The InChIKey is RSBQRTBKNWAGQP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-15(2)16-11(17)7-10(12(16)18)14-9-5-3-8(13)4-6-9/h3-6,10,14H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione?
(3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione has a molecular weight of 251.26 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(dimethylamino)-3-(4-fluoroanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 872593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).