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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Related Compounds

(3R)-1-(4-fluorophenyl)-3-[(5R)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]pyrrolidin-2-one
CID 97223350
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154864451
3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257620
(3R)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 40649107
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120804906
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 120819107
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 120804017
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 167772223
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 120805781
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-cyclopentylmethanone
CID 120806071

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).