[(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate

C22H21NO4 — CID 102282008

IUPAC[(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2[C@@H]1[C@H](c1ccccc1)OC(=O)N2Cc1ccccc1
InChIInChI=1S/C22H21NO4/c1-15(24)26-19-13-12-18-20(19)21(17-10-6-3-7-11-17)27-22(25)23(18)14-16-8-4-2-5-9-16/h2-12,19-21H,13-14H2,1H3/t19-,20-,21-/m0/s1
InChIKeyLJXGRMZTYCQXCB-ACRUOGEOSA-N
MW363.41 g/mol
LogP4.22
Rot. Bonds4

About [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate

[(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate (PubChem CID 102282008) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate
PubChem CID102282008
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2[C@@H]1[C@H](c1ccccc1)OC(=O)N2Cc1ccccc1
InChIInChI=1S/C22H21NO4/c1-15(24)26-19-13-12-18-20(19)21(17-10-6-3-7-11-17)27-22(25)23(18)14-16-8-4-2-5-9-16/h2-12,19-21H,13-14H2,1H3/t19-,20-,21-/m0/s1
InChIKeyLJXGRMZTYCQXCB-ACRUOGEOSA-N
XLogP4.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate with MolForge

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Related Compounds

[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 153353676
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
3-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide
CID 71728226
(9-benzyl-4-oxo-2,3-dihydrofuro[2,3-b]quinolin-2-yl) acetate
CID 10759224
(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
CID 539205

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate?
The IUPAC name of [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate (CID 102282008) is [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate.
What is the SMILES notation for [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate?
The canonical SMILES for [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate is CC(=O)O[C@H]1CC=C2[C@@H]1[C@H](c1ccccc1)OC(=O)N2Cc1ccccc1.
What is the InChIKey of [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate?
The InChIKey is LJXGRMZTYCQXCB-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15(24)26-19-13-12-18-20(19)21(17-10-6-3-7-11-17)27-22(25)23(18)14-16-8-4-2-5-9-16/h2-12,19-21H,13-14H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate?
[(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate has a molecular weight of 363.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,5S)-1-benzyl-2-oxo-4-phenyl-4,4a,5,6-tetrahydrocyclopenta[d][1,3]oxazin-5-yl] acetate is sourced from PubChem (CID 102282008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).