[(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate

C9H12N2O4 — CID 11401587

IUPAC[(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate
SMILESCC(=O)N[C@H]1C=C/C(=N\O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H12N2O4/c1-5(12)10-7-3-4-8(11-14)9(7)15-6(2)13/h3-4,7,9,14H,1-2H3,(H,10,12)/b11-8+/t7-,9+/m0/s1
InChIKeyXGJBTDSPGMYKIY-PZANAEQYSA-N
MW212.20 g/mol
LogP-0.18
Rot. Bonds2

About [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate

[(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate (PubChem CID 11401587) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate
PubChem CID11401587
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name[(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate
SMILESCC(=O)N[C@H]1C=C/C(=N\O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H12N2O4/c1-5(12)10-7-3-4-8(11-14)9(7)15-6(2)13/h3-4,7,9,14H,1-2H3,(H,10,12)/b11-8+/t7-,9+/m0/s1
InChIKeyXGJBTDSPGMYKIY-PZANAEQYSA-N
XLogP-0.18
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate?
The IUPAC name of [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate (CID 11401587) is [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate is CC(=O)N[C@H]1C=C/C(=N\O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate?
The InChIKey is XGJBTDSPGMYKIY-PZANAEQYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(12)10-7-3-4-8(11-14)9(7)15-6(2)13/h3-4,7,9,14H,1-2H3,(H,10,12)/b11-8+/t7-,9+/m0/s1.
What are the key properties of [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate?
[(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate has a molecular weight of 212.20 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5E)-2-acetamido-5-hydroxyiminocyclopent-3-en-1-yl] acetate is sourced from PubChem (CID 11401587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).