[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H25F3O4 — CID 10548190

IUPAC[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@H]1O[C@@H]1CC1CCCCC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H25F3O4/c1-25-19(20(21,22)23,15-10-6-3-7-11-15)18(24)26-13-17-16(27-17)12-14-8-4-2-5-9-14/h3,6-7,10-11,14,16-17H,2,4-5,8-9,12-13H2,1H3/t16-,17-,19?/m1/s1
InChIKeyGXKDAKMOXCKRGX-QNZPCDNOSA-N
MW386.41 g/mol
LogP4.37
Rot. Bonds7

About [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10548190) has the molecular formula C20H25F3O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10548190
Molecular FormulaC20H25F3O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@H]1O[C@@H]1CC1CCCCC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H25F3O4/c1-25-19(20(21,22)23,15-10-6-3-7-11-15)18(24)26-13-17-16(27-17)12-14-8-4-2-5-9-14/h3,6-7,10-11,14,16-17H,2,4-5,8-9,12-13H2,1H3/t16-,17-,19?/m1/s1
InChIKeyGXKDAKMOXCKRGX-QNZPCDNOSA-N
XLogP4.37
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10548190) is [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OC[C@H]1O[C@@H]1CC1CCCCC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GXKDAKMOXCKRGX-QNZPCDNOSA-N. The full InChI is InChI=1S/C20H25F3O4/c1-25-19(20(21,22)23,15-10-6-3-7-11-15)18(24)26-13-17-16(27-17)12-14-8-4-2-5-9-14/h3,6-7,10-11,14,16-17H,2,4-5,8-9,12-13H2,1H3/t16-,17-,19?/m1/s1.
What are the key properties of [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 386.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10548190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).