(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C12H11NO3 — CID 11074822

IUPAC(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1[C@H]2O[C@H]2[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C12H11NO3/c14-11-10-9(16-10)8-6-15-12(13(8)11)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9+,10+,12-/m1/s1
InChIKeyPYASDOHMJWBBLK-FYLLDIAZSA-N
MW217.22 g/mol
LogP0.69
Rot. Bonds1

About (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 11074822) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID11074822
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1[C@H]2O[C@H]2[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C12H11NO3/c14-11-10-9(16-10)8-6-15-12(13(8)11)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9+,10+,12-/m1/s1
InChIKeyPYASDOHMJWBBLK-FYLLDIAZSA-N
XLogP0.69
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414388
(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 118414484
4-Fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 142734577
7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734613
6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 164536254
6,6-Difluoro-1-methyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 164536286

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 11074822) is (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is O=C1[C@H]2O[C@H]2[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is PYASDOHMJWBBLK-FYLLDIAZSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11-10-9(16-10)8-6-15-12(13(8)11)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9+,10+,12-/m1/s1.
What are the key properties of (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 217.22 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 11074822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).