(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide

C13H20FN3O — CID 154627713

IUPAC(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide
SMILESCCN(C(=O)/C=C/CN1CC(F)C1)[C@H](C)CC#N
InChIInChI=1S/C13H20FN3O/c1-3-17(11(2)6-7-15)13(18)5-4-8-16-9-12(14)10-16/h4-5,11-12H,3,6,8-10H2,1-2H3/b5-4+/t11-/m1/s1
InChIKeyCKYJYJNFJSYVTF-SGUJLRQBSA-N
MW253.32 g/mol
LogP1.35
Rot. Bonds6

About (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide

(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide (PubChem CID 154627713) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide
PubChem CID154627713
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide
SMILESCCN(C(=O)/C=C/CN1CC(F)C1)[C@H](C)CC#N
InChIInChI=1S/C13H20FN3O/c1-3-17(11(2)6-7-15)13(18)5-4-8-16-9-12(14)10-16/h4-5,11-12H,3,6,8-10H2,1-2H3/b5-4+/t11-/m1/s1
InChIKeyCKYJYJNFJSYVTF-SGUJLRQBSA-N
XLogP1.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide with MolForge

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Related Compounds

(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide
CID 154627795
(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627808
(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
CID 56523444
1-(3-fluoroazetidin-1-yl)-2-methylpropan-1-one
CID 89177757
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
ethane;1-ethyl-3-fluoroazetidine
CID 145180834
methyl 3-[1-cyanopropan-2-yl(methyl)amino]prop-2-enoate
CID 79897229
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 56825639
N-(1-cyanopropan-2-yl)-2-cyclohexyl-N-methylacetamide
CID 55220083
2-(4-aminopiperidin-1-yl)-N-ethyl-N-propan-2-ylacetamide
CID 79333087
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide (CID 154627713) is (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide is CCN(C(=O)/C=C/CN1CC(F)C1)[C@H](C)CC#N.
What is the InChIKey of (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide?
The InChIKey is CKYJYJNFJSYVTF-SGUJLRQBSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-3-17(11(2)6-7-15)13(18)5-4-8-16-9-12(14)10-16/h4-5,11-12H,3,6,8-10H2,1-2H3/b5-4+/t11-/m1/s1.
What are the key properties of (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide?
(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide has a molecular weight of 253.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide is sourced from PubChem (CID 154627713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).