(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile

C13H12N2O3 — CID 11425070

IUPAC(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
SMILESN#C[C@]12CO[C@H](c3ccccc3)N1C(=O)[C@@H](O)C2
InChIInChI=1S/C13H12N2O3/c14-7-13-6-10(16)11(17)15(13)12(18-8-13)9-4-2-1-3-5-9/h1-5,10,12,16H,6,8H2/t10-,12+,13+/m0/s1
InChIKeyWDQDPRDYKFZOGP-CYZMBNFOSA-N
MW244.25 g/mol
LogP0.57
Rot. Bonds1

About (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile

(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile (PubChem CID 11425070) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile.

Molecular Properties

Compound Name(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
PubChem CID11425070
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
SMILESN#C[C@]12CO[C@H](c3ccccc3)N1C(=O)[C@@H](O)C2
InChIInChI=1S/C13H12N2O3/c14-7-13-6-10(16)11(17)15(13)12(18-8-13)9-4-2-1-3-5-9/h1-5,10,12,16H,6,8H2/t10-,12+,13+/m0/s1
InChIKeyWDQDPRDYKFZOGP-CYZMBNFOSA-N
XLogP0.57
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59914179
7-ethyl-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645030
(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
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 69408578
(2R)-2-methyl-5-phenyl-4-oxa-6-azatricyclo[6.5.0.02,6]tridecan-7-one
CID 54242371
(3R,7aR)-3-phenyl-7a-prop-2-enyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15427486
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,5R)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833098
[(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,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,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile
CID 11470206

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile?
The IUPAC name of (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile (CID 11425070) is (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile.
What is the SMILES notation for (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile?
The canonical SMILES for (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile is N#C[C@]12CO[C@H](c3ccccc3)N1C(=O)[C@@H](O)C2.
What is the InChIKey of (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile?
The InChIKey is WDQDPRDYKFZOGP-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-7-13-6-10(16)11(17)15(13)12(18-8-13)9-4-2-1-3-5-9/h1-5,10,12,16H,6,8H2/t10-,12+,13+/m0/s1.
What are the key properties of (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile?
(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile is sourced from PubChem (CID 11425070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).