[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate

C16H19NO4 — CID 11833102

IUPAC[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate
SMILESO=C(O[C@H]1CCCCCN2C(=O)OC[C@H]12)c1ccccc1
InChIInChI=1S/C16H19NO4/c18-15(12-7-3-1-4-8-12)21-14-9-5-2-6-10-17-13(14)11-20-16(17)19/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+/m1/s1
InChIKeyOIZJMZPZJBTPSO-KGLIPLIRSA-N
MW289.33 g/mol
LogP2.61
Rot. Bonds2

About [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate

[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate (PubChem CID 11833102) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate.

Molecular Properties

Compound Name[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate
PubChem CID11833102
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate
SMILESO=C(O[C@H]1CCCCCN2C(=O)OC[C@H]12)c1ccccc1
InChIInChI=1S/C16H19NO4/c18-15(12-7-3-1-4-8-12)21-14-9-5-2-6-10-17-13(14)11-20-16(17)19/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+/m1/s1
InChIKeyOIZJMZPZJBTPSO-KGLIPLIRSA-N
XLogP2.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate with MolForge

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Related Compounds

[(6aS,7S,8S,10aR,10bS)-7-benzoyloxy-6a-chloro-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-8-yl] benzoate
CID 15459610
[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
CID 10385885
[(1S,2R)-2-hydroxycycloheptyl] benzoate
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[(1R,2S)-2-(4-phenylpiperidin-1-yl)cyclohexyl] benzoate
CID 40555068
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
[(1R,6R,8S)-6-hydroxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl] benzoate
CID 10825295
[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate
CID 15459616
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(8R,8aS)-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11378639
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
[(1R,2R)-2-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl] carbamate
CID 175007792
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226

Frequently Asked Questions

What is the IUPAC name of [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate?
The IUPAC name of [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate (CID 11833102) is [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate.
What is the SMILES notation for [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate?
The canonical SMILES for [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate is O=C(O[C@H]1CCCCCN2C(=O)OC[C@H]12)c1ccccc1.
What is the InChIKey of [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate?
The InChIKey is OIZJMZPZJBTPSO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(12-7-3-1-4-8-12)21-14-9-5-2-6-10-17-13(14)11-20-16(17)19/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+/m1/s1.
What are the key properties of [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate?
[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate has a molecular weight of 289.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate is sourced from PubChem (CID 11833102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).