(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one

C13H13NO2 — CID 59914179

IUPAC(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@]12C=CC(=O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C13H13NO2/c1-13-8-7-11(15)14(13)12(16-9-13)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3/t12-,13+/m0/s1
InChIKeyNHDOLYXXFWGOEK-QWHCGFSZSA-N
MW215.25 g/mol
LogP1.87
Rot. Bonds1

About (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one

(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59914179) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59914179
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@]12C=CC(=O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C13H13NO2/c1-13-8-7-11(15)14(13)12(16-9-13)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3/t12-,13+/m0/s1
InChIKeyNHDOLYXXFWGOEK-QWHCGFSZSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 101021937
7-ethyl-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645030
(2R)-2-methyl-5-phenyl-4-oxa-6-azatricyclo[6.5.0.02,6]tridecan-7-one
CID 54242371
(7aR)-6,7-dimethyl-7a-(oxomethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;rutherfordium
CID 59869963
(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59869968
6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20716505
(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10989821
(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
CID 11425070
(3S,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
(3R,7aR)-3-phenyl-7a-prop-2-enyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15427486
[(3R,5S)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833097
[(3R,5R)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833098

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 59914179) is (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@]12C=CC(=O)N1[C@H](c1ccccc1)OC2.
What is the InChIKey of (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NHDOLYXXFWGOEK-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H13NO2/c1-13-8-7-11(15)14(13)12(16-9-13)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 215.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59914179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).