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

C12H20FN3O — CID 154627811

IUPAC(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
InChIInChI=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
InChIKeyHJTYUBZFLMRNLS-UEUZTHOGSA-N
MW241.31 g/mol
LogP1.56
Rot. Bonds6

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 CID154627811
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
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
InChIInChI=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
InChIKeyHJTYUBZFLMRNLS-UEUZTHOGSA-N
XLogP1.56
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.56
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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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).