1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

C15H17F3N2O — CID 126776079

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCC(=CC(=O)N1CC[C@H](N)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O/c1-10(7-14(21)20-6-5-13(19)9-20)11-3-2-4-12(8-11)15(16,17)18/h2-4,7-8,13H,5-6,9,19H2,1H3/t13-/m0/s1
InChIKeyRWGJCIALKQDIJZ-ZDUSSCGKSA-N
MW298.31 g/mol
LogP2.67
Rot. Bonds2

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 126776079) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID126776079
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCC(=CC(=O)N1CC[C@H](N)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O/c1-10(7-14(21)20-6-5-13(19)9-20)11-3-2-4-12(8-11)15(16,17)18/h2-4,7-8,13H,5-6,9,19H2,1H3/t13-/m0/s1
InChIKeyRWGJCIALKQDIJZ-ZDUSSCGKSA-N
XLogP2.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
1-(3-aminopiperidin-1-yl)-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119379948
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride
CID 119411013
(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 75408067
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (CID 126776079) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is CC(=CC(=O)N1CC[C@H](N)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is RWGJCIALKQDIJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-10(7-14(21)20-6-5-13(19)9-20)11-3-2-4-12(8-11)15(16,17)18/h2-4,7-8,13H,5-6,9,19H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 298.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 126776079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).