1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one

C14H17FN2O — CID 126772035

IUPAC1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
SMILESCC(=CC(=O)N1CCC(N)C1)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O/c1-10(11-3-2-4-12(15)8-11)7-14(18)17-6-5-13(16)9-17/h2-4,7-8,13H,5-6,9,16H2,1H3
InChIKeyZQVPCTKVPUTDQL-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.79
Rot. Bonds2

About 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one

1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one (PubChem CID 126772035) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
PubChem CID126772035
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
SMILESCC(=CC(=O)N1CCC(N)C1)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O/c1-10(11-3-2-4-12(15)8-11)7-14(18)17-6-5-13(16)9-17/h2-4,7-8,13H,5-6,9,16H2,1H3
InChIKeyZQVPCTKVPUTDQL-UHFFFAOYSA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.79
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

(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
CID 132969892
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 71912271
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119412139
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 126798112
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119412312

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one (CID 126772035) is 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one is CC(=CC(=O)N1CCC(N)C1)c1cccc(F)c1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one?
The InChIKey is ZQVPCTKVPUTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(11-3-2-4-12(15)8-11)7-14(18)17-6-5-13(16)9-17/h2-4,7-8,13H,5-6,9,16H2,1H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one?
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one has a molecular weight of 248.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 126772035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).