(4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one

C13H15NO3 — CID 71614179

IUPAC(4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one
SMILESO=C1OC[C@@H]2C[C@@H](O)CN2[C@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c15-11-6-10-8-17-13(16)12(14(10)7-11)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12-/m0/s1
InChIKeyXVMVNRPTPNUPIV-TUAOUCFPSA-N
MW233.27 g/mol
LogP0.72
Rot. Bonds1

About (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one

(4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one (PubChem CID 71614179) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one
PubChem CID71614179
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one
SMILESO=C1OC[C@@H]2C[C@@H](O)CN2[C@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c15-11-6-10-8-17-13(16)12(14(10)7-11)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12-/m0/s1
InChIKeyXVMVNRPTPNUPIV-TUAOUCFPSA-N
XLogP0.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one?
The IUPAC name of (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one (CID 71614179) is (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one.
What is the SMILES notation for (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one?
The canonical SMILES for (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one is O=C1OC[C@@H]2C[C@@H](O)CN2[C@H]1c1ccccc1.
What is the InChIKey of (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one?
The InChIKey is XVMVNRPTPNUPIV-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H15NO3/c15-11-6-10-8-17-13(16)12(14(10)7-11)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12-/m0/s1.
What are the key properties of (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one?
(4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8aS)-7-hydroxy-4-phenyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-one is sourced from PubChem (CID 71614179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).