[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C16H19F3O4 — CID 10449413

IUPAC[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC[C@@H]1O[C@H]1COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3O4/c1-3-7-12-13(23-12)10-22-14(20)15(21-2,16(17,18)19)11-8-5-4-6-9-11/h4-6,8-9,12-13H,3,7,10H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyHLCAXSIRZHZLTC-KCQAQPDRSA-N
MW332.32 g/mol
LogP3.20
Rot. Bonds7

About [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10449413) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10449413
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC[C@@H]1O[C@H]1COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3O4/c1-3-7-12-13(23-12)10-22-14(20)15(21-2,16(17,18)19)11-8-5-4-6-9-11/h4-6,8-9,12-13H,3,7,10H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyHLCAXSIRZHZLTC-KCQAQPDRSA-N
XLogP3.20
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.20
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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Related Compounds

Ethyl 3-phenylglycidate
CID 8469
Ethyl 3-methyl-3-phenylglycidate
CID 6501
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
METHYL beta-PHENYLGLYCIDATE
CID 86834
Ethoxydiphenylacetic acid
CID 24119
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Mosher's acid
CID 86531
methyl (2S,3S)-3-phenyloxirane-2-carboxylate
CID 146578
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011
Methyl 2-methoxy-2-phenylacetate
CID 344720
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10449413) is [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCC[C@@H]1O[C@H]1COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is HLCAXSIRZHZLTC-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H19F3O4/c1-3-7-12-13(23-12)10-22-14(20)15(21-2,16(17,18)19)11-8-5-4-6-9-11/h4-6,8-9,12-13H,3,7,10H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 332.32 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10449413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).