[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate

C17H16O3 — CID 135903539

IUPAC[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C17H16O3/c1-12(19-17(18)14-10-6-3-7-11-14)15-16(20-15)13-8-4-2-5-9-13/h2-12,15-16H,1H3/t12-,15+,16-/m0/s1
InChIKeyMZVDHAIYZJKGCK-MAZHCROVSA-N
MW268.31 g/mol
LogP3.37
Rot. Bonds4

About [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate

[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate (PubChem CID 135903539) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
PubChem CID135903539
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C17H16O3/c1-12(19-17(18)14-10-6-3-7-11-14)15-16(20-15)13-8-4-2-5-9-13/h2-12,15-16H,1H3/t12-,15+,16-/m0/s1
InChIKeyMZVDHAIYZJKGCK-MAZHCROVSA-N
XLogP3.37
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 101115504
1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
CID 138108810
[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
CID 90347964
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate
CID 11100996
1-phenylethyl benzoate
CID 174857426
1-[(5R)-5-ethyl-2-hydroxyoxolan-3-yl]ethyl benzoate
CID 134391463
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
CID 101178489
bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 142714032
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(2S,3R)-3-phenyloxiran-2-yl]methanediol
CID 15197389
1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
CID 19884220

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
The IUPAC name of [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate (CID 135903539) is [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate.
What is the SMILES notation for [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
The canonical SMILES for [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
The InChIKey is MZVDHAIYZJKGCK-MAZHCROVSA-N. The full InChI is InChI=1S/C17H16O3/c1-12(19-17(18)14-10-6-3-7-11-14)15-16(20-15)13-8-4-2-5-9-13/h2-12,15-16H,1H3/t12-,15+,16-/m0/s1.
What are the key properties of [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate is sourced from PubChem (CID 135903539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).