ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate

C16H22O4 — CID 100974309

IUPACethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(OC1CCCCO1)c1ccccc1
InChIInChI=1S/C16H22O4/c1-3-18-15(17)16(2,13-9-5-4-6-10-13)20-14-11-7-8-12-19-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3/t14?,16-/m0/s1
InChIKeyWTMCXDKJJABNDF-WMCAAGNKSA-N
MW278.35 g/mol
LogP3.01
Rot. Bonds5

About ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate

ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate (PubChem CID 100974309) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
PubChem CID100974309
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(OC1CCCCO1)c1ccccc1
InChIInChI=1S/C16H22O4/c1-3-18-15(17)16(2,13-9-5-4-6-10-13)20-14-11-7-8-12-19-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3/t14?,16-/m0/s1
InChIKeyWTMCXDKJJABNDF-WMCAAGNKSA-N
XLogP3.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
CID 106509550
ethyl 2-[(2-methoxy-2-phenylpropanoyl)amino]-3-(oxan-2-yl)propanoate
CID 167953805
ethyl 2-(cyclopentylamino)-2-phenylpropanoate
CID 54893875
[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate
CID 20813238
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
ethyl (2R)-2-methyl-2-(methylamino)-3-(oxan-2-yloxyamino)-3-oxopropanoate
CID 130238694
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
CID 95560277
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
CID 174492804

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate (CID 100974309) is ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate is CCOC(=O)[C@@](C)(OC1CCCCO1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate?
The InChIKey is WTMCXDKJJABNDF-WMCAAGNKSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-18-15(17)16(2,13-9-5-4-6-10-13)20-14-11-7-8-12-19-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3/t14?,16-/m0/s1.
What are the key properties of ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate?
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate has a molecular weight of 278.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate is sourced from PubChem (CID 100974309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).