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

C11H18FN3O — CID 154627888

IUPAC(E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C(F)=C\CNC
InChIInChI=1S/C11H18FN3O/c1-5-15(9(2)8-14-4)11(16)10(12)6-7-13-3/h6,9,13H,5,7-8H2,1-3H3/b10-6+/t9-/m1/s1
InChIKeyMJRHTNFMPDXPJN-ZFZMKPAXSA-N
MW227.28 g/mol
LogP1.22
Rot. Bonds6

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

(E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide (PubChem CID 154627888) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide
PubChem CID154627888
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name(E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C(F)=C\CNC
InChIInChI=1S/C11H18FN3O/c1-5-15(9(2)8-14-4)11(16)10(12)6-7-13-3/h6,9,13H,5,7-8H2,1-3H3/b10-6+/t9-/m1/s1
InChIKeyMJRHTNFMPDXPJN-ZFZMKPAXSA-N
XLogP1.22
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

(2-Acrylamidopropyl)trimethylammonium chloride
CID 11820325
2-Dimethylaminopropyl acrylamide
CID 21707846
(E)-4-fluoro-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one
CID 153584807
(E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627811
(Z)-4-(dimethylamino)-2-fluoro-N-propan-2-ylbut-2-enamide
CID 162375281
ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
CID 162375381
(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
CID 162375382
(E)-4-(dimethylamino)-2-fluoro-N-propan-2-ylbut-2-enamide
CID 162375483
(E)-2-fluoro-N-propan-2-ylbut-2-enamide
CID 169190368
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium
CID 6434679
N-[(2S)-1-aminobutan-2-yl]-N-ethyl-2-fluoroprop-2-enamide
CID 154643848
N-(2-{[2-(methylamino)ethyl](2,2,2-trifluoroethyl)amino}ethyl)prop-2-enamide
CID 165785177

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide?
The IUPAC name of (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide (CID 154627888) is (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide?
The canonical SMILES for (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C(F)=C\CNC.
What is the InChIKey of (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide?
The InChIKey is MJRHTNFMPDXPJN-ZFZMKPAXSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-5-15(9(2)8-14-4)11(16)10(12)6-7-13-3/h6,9,13H,5,7-8H2,1-3H3/b10-6+/t9-/m1/s1.
What are the key properties of (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide?
(E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide has a molecular weight of 227.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]-4-(methylamino)but-2-enamide is sourced from PubChem (CID 154627888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).