[(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate

C12H16FN3O3 — CID 173491926

IUPAC[(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate
SMILES[H]/N=C(NC(C)=O)/C(F)=C\N[C@H]1C=C[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H16FN3O3/c1-7(17)16-12(14)11(13)6-15-9-3-4-10(5-9)19-8(2)18/h3-4,6,9-10,15H,5H2,1-2H3,(H2,14,16,17)/b11-6+/t9-,10+/m0/s1
InChIKeyZAPVNQGZOVZJSJ-GAOAYCLHSA-N
MW269.28 g/mol
LogP0.76
Rot. Bonds4

About [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate

[(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate (PubChem CID 173491926) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate
PubChem CID173491926
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name[(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate
SMILES[H]/N=C(NC(C)=O)/C(F)=C\N[C@H]1C=C[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H16FN3O3/c1-7(17)16-12(14)11(13)6-15-9-3-4-10(5-9)19-8(2)18/h3-4,6,9-10,15H,5H2,1-2H3,(H2,14,16,17)/b11-6+/t9-,10+/m0/s1
InChIKeyZAPVNQGZOVZJSJ-GAOAYCLHSA-N
XLogP0.76
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate (CID 173491926) is [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate is [H]/N=C(NC(C)=O)/C(F)=C\N[C@H]1C=C[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate?
The InChIKey is ZAPVNQGZOVZJSJ-GAOAYCLHSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-7(17)16-12(14)11(13)6-15-9-3-4-10(5-9)19-8(2)18/h3-4,6,9-10,15H,5H2,1-2H3,(H2,14,16,17)/b11-6+/t9-,10+/m0/s1.
What are the key properties of [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate?
[(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate has a molecular weight of 269.28 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[[(E)-3-acetamido-2-fluoro-3-iminoprop-1-enyl]amino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 173491926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).