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

C₁₂H₂₀FN₃O — CID 154627811

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

(E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 154627811) has the molecular formula C₁₂H₂₀FN₃O and a molecular weight of 241.31 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
• PubChem CID: 154627811
• Molecular Formula: C₁₂H₂₀FN₃O
• Molecular Weight: 241.31 g/mol
• Exact Mass: 241.16
• IUPAC Name: (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
• SMILES: [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C(F)=C\CN(C)C
• InChI: InChI=1S/C12H20FN3O/c1-6-16(10(2)9-14-3)12(17)11(13)7-8-15(4)5/h7,10H,6,8-9H2,1-2,4-5H3/b11-7+/t10-/m1/s1
• InChIKey: HJTYUBZFLMRNLS-UEUZTHOGSA-N
• XLogP: 1.56
• TPSA: 27.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.31
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 154627811) is (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C(F)=C\CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The InChIKey is HJTYUBZFLMRNLS-UEUZTHOGSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-6-16(10(2)9-14-3)12(17)11(13)7-8-15(4)5/h7,10H,6,8-9H2,1-2,4-5H3/b11-7+/t10-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

(E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 241.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 154627811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154627811 — identifiers, structure, computed properties (public domain)

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