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

C13H20FN3O — CID 154627741

IUPAC(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C13H20FN3O/c1-4-17(11(2)8-15-3)13(18)6-5-7-16-9-12(14)10-16/h5-6,11-12H,4,7-10H2,1-2H3/b6-5+/t11-/m1/s1
InChIKeyRHYUMFDJZNWHIC-MVIFTORASA-N
MW253.32 g/mol
LogP1.35
Rot. Bonds6

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

(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 154627741) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
PubChem CID154627741
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C13H20FN3O/c1-4-17(11(2)8-15-3)13(18)6-5-7-16-9-12(14)10-16/h5-6,11-12H,4,7-10H2,1-2H3/b6-5+/t11-/m1/s1
InChIKeyRHYUMFDJZNWHIC-MVIFTORASA-N
XLogP1.35
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
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 ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
CID 154627663
(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide
CID 154627713
(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627737
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627753
(E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627811
(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 155620849
(E)-1-(4-tert-butylpiperazin-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
CID 156223494
(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375651
(E)-4-fluoro-1-(4-iodo-2,5-dimethylpiperazin-1-yl)but-2-en-1-one
CID 167185728
(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one
CID 167185966
(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one
CID 169136287
(E)-N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
CID 121559002

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 154627741) is (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The InChIKey is RHYUMFDJZNWHIC-MVIFTORASA-N. The full InChI is InChI=1S/C13H20FN3O/c1-4-17(11(2)8-15-3)13(18)6-5-7-16-9-12(14)10-16/h5-6,11-12H,4,7-10H2,1-2H3/b6-5+/t11-/m1/s1.
What are the key properties of (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-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 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 154627741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).