[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate

C8H8Cl3NO3 — CID 46217288

IUPAC[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=CC(=O)O[C@@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3NO3/c1-4-5(2-3-6(13)14-4)15-7(12)8(9,10)11/h2-5,12H,1H3/b12-7+/t4-,5+/m1/s1
InChIKeySXEMCSZZFIWIII-QQWJABDSSA-N
MW272.52 g/mol
LogP2.22
Rot. Bonds1

About [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate

[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 46217288) has the molecular formula C8H8Cl3NO3 and a molecular weight of 272.52 g/mol. Its IUPAC name is [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate
PubChem CID46217288
Molecular FormulaC8H8Cl3NO3
Molecular Weight272.52 g/mol
Exact Mass270.96
IUPAC Name[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=CC(=O)O[C@@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3NO3/c1-4-5(2-3-6(13)14-4)15-7(12)8(9,10)11/h2-5,12H,1H3/b12-7+/t4-,5+/m1/s1
InChIKeySXEMCSZZFIWIII-QQWJABDSSA-N
XLogP2.22
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 52.22
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'}

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Related Compounds

[(Z)-5-(2,2,2-trichloroethanimidoyl)oxypent-3-enyl] acetate
CID 134963366
[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91204764
[(6R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123658172
[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate
CID 46217287
ethyl (E,4R,5R)-4,5-bis[(2,2,2-trichloroethanimidoyl)oxy]hex-2-enoate
CID 101847454
ethyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate
CID 101847457
ethyl (E,5R)-5-(2,2,2-trichloroethanimidoyl)oxyhex-2-enoate
CID 101847458
ethyl (E,4S,5R)-4-methoxy-5-(2,2,2-trichloroethanimidoyl)oxyhex-2-enoate
CID 101847459
methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate
CID 177432160
methyl (E,4S)-2-methyl-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate
CID 177535505

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate (CID 46217288) is [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=CC(=O)O[C@@H]1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is SXEMCSZZFIWIII-QQWJABDSSA-N. The full InChI is InChI=1S/C8H8Cl3NO3/c1-4-5(2-3-6(13)14-4)15-7(12)8(9,10)11/h2-5,12H,1H3/b12-7+/t4-,5+/m1/s1.
What are the key properties of [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate?
[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 272.52 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 46217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).