[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate

C9H10Cl3NO3 — CID 25259234

IUPAC[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
SMILES[H]/N=C(/O[C@@H]1C=C[C@H](OC(C)=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO3/c1-5(14)15-6-2-3-7(4-6)16-8(13)9(10,11)12/h2-3,6-7,13H,4H2,1H3/b13-8+/t6-,7+/m0/s1
InChIKeyZIWVYIUODBTPAJ-BOUSQZQKSA-N
MW286.54 g/mol
LogP2.61
Rot. Bonds2

About [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate

[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate (PubChem CID 25259234) has the molecular formula C9H10Cl3NO3 and a molecular weight of 286.54 g/mol. Its IUPAC name is [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
PubChem CID25259234
Molecular FormulaC9H10Cl3NO3
Molecular Weight286.54 g/mol
Exact Mass284.97
IUPAC Name[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
SMILES[H]/N=C(/O[C@@H]1C=C[C@H](OC(C)=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO3/c1-5(14)15-6-2-3-7(4-6)16-8(13)9(10,11)12/h2-3,6-7,13H,4H2,1H3/b13-8+/t6-,7+/m0/s1
InChIKeyZIWVYIUODBTPAJ-BOUSQZQKSA-N
XLogP2.61
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.54
LogP ≤ 52.61
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
[(Z)-5-(2,2,2-trichloroethanimidoyl)oxypent-3-enyl] acetate
CID 134963366
Ethyl 6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 85386423
[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 176784720
ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11066620
methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11254756
[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate
CID 11472126
[(E)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623018
[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623725
[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45100941
[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
CID 45101035
[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101124

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate (CID 25259234) is [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate is [H]/N=C(/O[C@@H]1C=C[C@H](OC(C)=O)C1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate?
The InChIKey is ZIWVYIUODBTPAJ-BOUSQZQKSA-N. The full InChI is InChI=1S/C9H10Cl3NO3/c1-5(14)15-6-2-3-7(4-6)16-8(13)9(10,11)12/h2-3,6-7,13H,4H2,1H3/b13-8+/t6-,7+/m0/s1.
What are the key properties of [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate?
[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate has a molecular weight of 286.54 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 25259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).