ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate

C21H22O5 — CID 138747409

IUPACethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate
SMILESCCOC(=O)C(OC1OC1C(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C21H22O5/c1-3-24-20(23)18(14(2)22)25-21-19(26-21)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-19,21H,3H2,1-2H3
InChIKeyOFSGBKOGQHYSJH-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.08
Rot. Bonds8

About ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate

ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate (PubChem CID 138747409) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate
PubChem CID138747409
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate
SMILESCCOC(=O)C(OC1OC1C(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C21H22O5/c1-3-24-20(23)18(14(2)22)25-21-19(26-21)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-19,21H,3H2,1-2H3
InChIKeyOFSGBKOGQHYSJH-UHFFFAOYSA-N
XLogP3.08
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R)-2-amino-2-phenylacetate
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ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
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ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate?
The IUPAC name of ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate (CID 138747409) is ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate is CCOC(=O)C(OC1OC1C(c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate?
The InChIKey is OFSGBKOGQHYSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-24-20(23)18(14(2)22)25-21-19(26-21)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-19,21H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate?
ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate has a molecular weight of 354.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzhydryloxiran-2-yl)oxy-3-oxobutanoate is sourced from PubChem (CID 138747409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).