(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one

C19H17NO5 — CID 907479

IUPAC(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
SMILESCC(=O)N1[C@@H](c2ccccc2)CC(=O)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-12(21)20-15(13-5-3-2-4-6-13)10-18(22)25-19(20)14-7-8-16-17(9-14)24-11-23-16/h2-9,15,19H,10-11H2,1H3/t15-,19+/m1/s1
InChIKeyGTCXRHKYOKPUID-BEFAXECRSA-N
MW339.35 g/mol
LogP2.95
Rot. Bonds2

About (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one

(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one (PubChem CID 907479) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one.

Molecular Properties

Compound Name(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
PubChem CID907479
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
SMILESCC(=O)N1[C@@H](c2ccccc2)CC(=O)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-12(21)20-15(13-5-3-2-4-6-13)10-18(22)25-19(20)14-7-8-16-17(9-14)24-11-23-16/h2-9,15,19H,10-11H2,1H3/t15-,19+/m1/s1
InChIKeyGTCXRHKYOKPUID-BEFAXECRSA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,7R,7aR)-7-(1,3-benzodioxol-5-yl)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10403907
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
CID 723635
(2R,3S,6S)-1-acetyl-2,3,6-triphenylpiperidin-4-one
CID 11894627
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
CID 95166968
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
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3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
CID 139076949
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
(2R,8R)-17-acetyl-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 21043643

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one?
The IUPAC name of (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one (CID 907479) is (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one.
What is the SMILES notation for (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one?
The canonical SMILES for (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one is CC(=O)N1[C@@H](c2ccccc2)CC(=O)O[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one?
The InChIKey is GTCXRHKYOKPUID-BEFAXECRSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12(21)20-15(13-5-3-2-4-6-13)10-18(22)25-19(20)14-7-8-16-17(9-14)24-11-23-16/h2-9,15,19H,10-11H2,1H3/t15-,19+/m1/s1.
What are the key properties of (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one?
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one has a molecular weight of 339.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one is sourced from PubChem (CID 907479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).