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

C10H15FN2O — CID 154627737

IUPAC(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF
InChIInChI=1S/C10H15FN2O/c1-4-13(9(2)8-12-3)10(14)6-5-7-11/h5-6,9H,4,7-8H2,1-2H3/b6-5+/t9-/m1/s1
InChIKeyBDLSNBMYEXTHEX-VUHVRTRXSA-N
MW198.24 g/mol
LogP1.67
Rot. Bonds5

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

(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 154627737) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
PubChem CID154627737
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF
InChIInChI=1S/C10H15FN2O/c1-4-13(9(2)8-12-3)10(14)6-5-7-11/h5-6,9H,4,7-8H2,1-2H3/b6-5+/t9-/m1/s1
InChIKeyBDLSNBMYEXTHEX-VUHVRTRXSA-N
XLogP1.67
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 154627737) is (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF.
What is the InChIKey of (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The InChIKey is BDLSNBMYEXTHEX-VUHVRTRXSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-4-13(9(2)8-12-3)10(14)6-5-7-11/h5-6,9H,4,7-8H2,1-2H3/b6-5+/t9-/m1/s1.
What are the key properties of (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 198.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 154627737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).