4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one

C16H27FN2O — CID 123552345

IUPAC4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
SMILESCC(C)C1CCCN(C(=O)C=CCN2CCC(F)C2)C1
InChIInChI=1S/C16H27FN2O/c1-13(2)14-5-3-9-19(11-14)16(20)6-4-8-18-10-7-15(17)12-18/h4,6,13-15H,3,5,7-12H2,1-2H3
InChIKeyZGAQQYNYTYDWRF-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.48
Rot. Bonds4

About 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one

4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one (PubChem CID 123552345) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
PubChem CID123552345
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
SMILESCC(C)C1CCCN(C(=O)C=CCN2CCC(F)C2)C1
InChIInChI=1S/C16H27FN2O/c1-13(2)14-5-3-9-19(11-14)16(20)6-4-8-18-10-7-15(17)12-18/h4,6,13-15H,3,5,7-12H2,1-2H3
InChIKeyZGAQQYNYTYDWRF-UHFFFAOYSA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one (CID 123552345) is 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one is CC(C)C1CCCN(C(=O)C=CCN2CCC(F)C2)C1.
What is the InChIKey of 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is ZGAQQYNYTYDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-13(2)14-5-3-9-19(11-14)16(20)6-4-8-18-10-7-15(17)12-18/h4,6,13-15H,3,5,7-12H2,1-2H3.
What are the key properties of 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one?
4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 282.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 123552345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).