3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one

C17H22FN3O2 — CID 120806501

IUPAC3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCC1(CN)CCN(C(=O)C2CCN(c3ccc(F)cc3)C2=O)C1
InChIInChI=1S/C17H22FN3O2/c1-17(10-19)7-9-20(11-17)15(22)14-6-8-21(16(14)23)13-4-2-12(18)3-5-13/h2-5,14H,6-11,19H2,1H3
InChIKeyHQXAAYAWBJOLKS-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.38
Rot. Bonds3

About 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one

3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 120806501) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID120806501
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCC1(CN)CCN(C(=O)C2CCN(c3ccc(F)cc3)C2=O)C1
InChIInChI=1S/C17H22FN3O2/c1-17(10-19)7-9-20(11-17)15(22)14-6-8-21(16(14)23)13-4-2-12(18)3-5-13/h2-5,14H,6-11,19H2,1H3
InChIKeyHQXAAYAWBJOLKS-UHFFFAOYSA-N
XLogP1.38
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 120806501) is 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one is CC1(CN)CCN(C(=O)C2CCN(c3ccc(F)cc3)C2=O)C1.
What is the InChIKey of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is HQXAAYAWBJOLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(10-19)7-9-20(11-17)15(22)14-6-8-21(16(14)23)13-4-2-12(18)3-5-13/h2-5,14H,6-11,19H2,1H3.
What are the key properties of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 319.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 120806501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).