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

C13H15NO2 — CID 143691952

IUPAC(8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OCC(c2ccccc2)N2CCC[C@@H]12
InChIInChI=1S/C13H15NO2/c15-13-11-7-4-8-14(11)12(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2/t11-,12?/m0/s1
InChIKeyZGJWQCDJCYYICA-PXYINDEMSA-N
MW217.27 g/mol
LogP1.75
Rot. Bonds1

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

(8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 143691952) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID143691952
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OCC(c2ccccc2)N2CCC[C@@H]12
InChIInChI=1S/C13H15NO2/c15-13-11-7-4-8-14(11)12(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2/t11-,12?/m0/s1
InChIKeyZGJWQCDJCYYICA-PXYINDEMSA-N
XLogP1.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 143691952) is (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is O=C1OCC(c2ccccc2)N2CCC[C@@H]12.
What is the InChIKey of (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is ZGJWQCDJCYYICA-PXYINDEMSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13-11-7-4-8-14(11)12(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2/t11-,12?/m0/s1.
What are the key properties of (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 217.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 143691952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).