(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile

C13H12N2O2 — CID 11470206

IUPAC(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile
SMILESN#C[C@H]1CC(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C13H12N2O2/c14-7-10-6-12(16)15-11(10)8-17-13(15)9-4-2-1-3-5-9/h1-5,10-11,13H,6,8H2/t10-,11-,13-/m1/s1
InChIKeyHJRBCVFKVCNQJF-NQBHXWOUSA-N
MW228.25 g/mol
LogP1.46
Rot. Bonds1

About (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile

(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile (PubChem CID 11470206) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile.

Molecular Properties

Compound Name(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile
PubChem CID11470206
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile
SMILESN#C[C@H]1CC(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C13H12N2O2/c14-7-10-6-12(16)15-11(10)8-17-13(15)9-4-2-1-3-5-9/h1-5,10-11,13H,6,8H2/t10-,11-,13-/m1/s1
InChIKeyHJRBCVFKVCNQJF-NQBHXWOUSA-N
XLogP1.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
CID 11357028
(1S,8R)-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecane-7,10-dione
CID 67562605
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
CID 58908433
(3S,6S,7S,7aR)-7-amino-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70650596
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 147314351
(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 11708726
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
(1S)-5-phenylspiro[4-oxa-6-azatricyclo[6.3.0.02,6]undecane-10,1'-cyclopropane]-7-one
CID 58807843
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
1-phenyl-1,3,4,4a,5,6-hexahydropyrrolo[1,2-c][1,3]oxazin-7-one
CID 163912584
(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 101131885

Frequently Asked Questions

What is the IUPAC name of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile?
The IUPAC name of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile (CID 11470206) is (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile.
What is the SMILES notation for (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile?
The canonical SMILES for (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile is N#C[C@H]1CC(=O)N2[C@@H](c3ccccc3)OC[C@H]12.
What is the InChIKey of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile?
The InChIKey is HJRBCVFKVCNQJF-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-7-10-6-12(16)15-11(10)8-17-13(15)9-4-2-1-3-5-9/h1-5,10-11,13H,6,8H2/t10-,11-,13-/m1/s1.
What are the key properties of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile?
(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile is sourced from PubChem (CID 11470206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).