(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one

C15H27FN2O — CID 129174475

IUPAC(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(F)C(C(C)(C)C)C1
InChIInChI=1S/C15H27FN2O/c1-15(2,3)12-11-18(10-8-13(12)16)14(19)7-6-9-17(4)5/h6-7,12-13H,8-11H2,1-5H3/b7-6+
InChIKeyCVNSTNGNPUCHPT-VOTSOKGWSA-N
MW270.39 g/mol
LogP2.34
Rot. Bonds3

About (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 129174475) has the molecular formula C15H27FN2O and a molecular weight of 270.39 g/mol. Its IUPAC name is (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID129174475
Molecular FormulaC15H27FN2O
Molecular Weight270.39 g/mol
Exact Mass270.21
IUPAC Name(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(F)C(C(C)(C)C)C1
InChIInChI=1S/C15H27FN2O/c1-15(2,3)12-11-18(10-8-13(12)16)14(19)7-6-9-17(4)5/h6-7,12-13H,8-11H2,1-5H3/b7-6+
InChIKeyCVNSTNGNPUCHPT-VOTSOKGWSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one (CID 129174475) is (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(F)C(C(C)(C)C)C1.
What is the InChIKey of (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is CVNSTNGNPUCHPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H27FN2O/c1-15(2,3)12-11-18(10-8-13(12)16)14(19)7-6-9-17(4)5/h6-7,12-13H,8-11H2,1-5H3/b7-6+.
What are the key properties of (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 270.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 129174475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).