(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile

C13H14N2O — CID 11241354

IUPAC(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
SMILESN#CC1CCC2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C13H14N2O/c14-8-11-6-7-13-15(11)12(9-16-13)10-4-2-1-3-5-10/h1-5,11-13H,6-7,9H2/t11?,12-,13?/m0/s1
InChIKeyYYCQXHJPVNLKOU-CPCZMJQVSA-N
MW214.27 g/mol
LogP2.07
Rot. Bonds1

About (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile

(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile (PubChem CID 11241354) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile.

Molecular Properties

Compound Name(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
PubChem CID11241354
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
SMILESN#CC1CCC2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C13H14N2O/c14-8-11-6-7-13-15(11)12(9-16-13)10-4-2-1-3-5-10/h1-5,11-13H,6-7,9H2/t11?,12-,13?/m0/s1
InChIKeyYYCQXHJPVNLKOU-CPCZMJQVSA-N
XLogP2.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
The IUPAC name of (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile (CID 11241354) is (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile.
What is the SMILES notation for (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
The canonical SMILES for (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile is N#CC1CCC2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
The InChIKey is YYCQXHJPVNLKOU-CPCZMJQVSA-N. The full InChI is InChI=1S/C13H14N2O/c14-8-11-6-7-13-15(11)12(9-16-13)10-4-2-1-3-5-10/h1-5,11-13H,6-7,9H2/t11?,12-,13?/m0/s1.
What are the key properties of (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile is sourced from PubChem (CID 11241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).