[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate

C10H12Cl3NO3 — CID 11472126

IUPAC[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1C=CC[C@@H]1COC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO3/c1-6(15)16-5-7-3-2-4-8(7)17-9(14)10(11,12)13/h2,4,7-8,14H,3,5H2,1H3/b14-9+/t7-,8-/m1/s1
InChIKeyXEBAHUBAMJXVRB-RFYXKVAJSA-N
MW300.57 g/mol
LogP2.86
Rot. Bonds3

About [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate

[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate (PubChem CID 11472126) has the molecular formula C10H12Cl3NO3 and a molecular weight of 300.57 g/mol. Its IUPAC name is [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate
PubChem CID11472126
Molecular FormulaC10H12Cl3NO3
Molecular Weight300.57 g/mol
Exact Mass298.99
IUPAC Name[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1C=CC[C@@H]1COC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO3/c1-6(15)16-5-7-3-2-4-8(7)17-9(14)10(11,12)13/h2,4,7-8,14H,3,5H2,1H3/b14-9+/t7-,8-/m1/s1
InChIKeyXEBAHUBAMJXVRB-RFYXKVAJSA-N
XLogP2.86
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

[(E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] acetate
CID 11392491
[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
CID 25259234
[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45100941
[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101124
[(E)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101125
[(E)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45101126
[(Z,3S)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45101823

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate (CID 11472126) is [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate is [H]/N=C(/O[C@@H]1C=CC[C@@H]1COC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate?
The InChIKey is XEBAHUBAMJXVRB-RFYXKVAJSA-N. The full InChI is InChI=1S/C10H12Cl3NO3/c1-6(15)16-5-7-3-2-4-8(7)17-9(14)10(11,12)13/h2,4,7-8,14H,3,5H2,1H3/b14-9+/t7-,8-/m1/s1.
What are the key properties of [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate?
[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate has a molecular weight of 300.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 11472126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).