3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione

C15H18FN3O2 — CID 60933745

IUPAC3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Nc2ccc(N3CCCC3)c(F)c2)C1=O
InChIInChI=1S/C15H18FN3O2/c1-18-14(20)9-12(15(18)21)17-10-4-5-13(11(16)8-10)19-6-2-3-7-19/h4-5,8,12,17H,2-3,6-7,9H2,1H3
InChIKeySSSJONZMTAUHAC-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.60
Rot. Bonds3

About 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione

3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione (PubChem CID 60933745) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione
PubChem CID60933745
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Nc2ccc(N3CCCC3)c(F)c2)C1=O
InChIInChI=1S/C15H18FN3O2/c1-18-14(20)9-12(15(18)21)17-10-4-5-13(11(16)8-10)19-6-2-3-7-19/h4-5,8,12,17H,2-3,6-7,9H2,1H3
InChIKeySSSJONZMTAUHAC-UHFFFAOYSA-N
XLogP1.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione (CID 60933745) is 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(Nc2ccc(N3CCCC3)c(F)c2)C1=O.
What is the InChIKey of 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione?
The InChIKey is SSSJONZMTAUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-18-14(20)9-12(15(18)21)17-10-4-5-13(11(16)8-10)19-6-2-3-7-19/h4-5,8,12,17H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione?
3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione has a molecular weight of 291.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyrrolidin-1-ylanilino)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 60933745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).