[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate

C19H18O5 — CID 8753923

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H18O5/c1-2-15(13-6-4-3-5-7-13)19(21)22-11-16(20)14-8-9-17-18(10-14)24-12-23-17/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1
InChIKeyRGDJOFNXUVUOPR-OAHLLOKOSA-N
MW326.35 g/mol
LogP3.34
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate (PubChem CID 8753923) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
PubChem CID8753923
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H18O5/c1-2-15(13-6-4-3-5-7-13)19(21)22-11-16(20)14-8-9-17-18(10-14)24-12-23-17/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1
InChIKeyRGDJOFNXUVUOPR-OAHLLOKOSA-N
XLogP3.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806394
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848732

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate (CID 8753923) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The InChIKey is RGDJOFNXUVUOPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18O5/c1-2-15(13-6-4-3-5-7-13)19(21)22-11-16(20)14-8-9-17-18(10-14)24-12-23-17/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate has a molecular weight of 326.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 8753923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).