[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate

C6H8Cl3NO2 — CID 10561589

IUPAC[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1O[C@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c1-3-4(12-3)2-11-5(10)6(7,8)9/h3-4,10H,2H2,1H3/b10-5+/t3-,4+/m0/s1
InChIKeyWQXOEKFDDLLBCA-BCHORNNYSA-N
MW232.49 g/mol
LogP2.14
Rot. Bonds2

About [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate

[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 10561589) has the molecular formula C6H8Cl3NO2 and a molecular weight of 232.49 g/mol. Its IUPAC name is [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID10561589
Molecular FormulaC6H8Cl3NO2
Molecular Weight232.49 g/mol
Exact Mass230.96
IUPAC Name[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1O[C@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c1-3-4(12-3)2-11-5(10)6(7,8)9/h3-4,10H,2H2,1H3/b10-5+/t3-,4+/m0/s1
InChIKeyWQXOEKFDDLLBCA-BCHORNNYSA-N
XLogP2.14
TPSA45.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 101191823
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102389814
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate (CID 10561589) is [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC[C@H]1O[C@H]1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is WQXOEKFDDLLBCA-BCHORNNYSA-N. The full InChI is InChI=1S/C6H8Cl3NO2/c1-3-4(12-3)2-11-5(10)6(7,8)9/h3-4,10H,2H2,1H3/b10-5+/t3-,4+/m0/s1.
What are the key properties of [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 232.49 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10561589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).