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

C12H15NO — CID 101053647

IUPAC(3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESc1ccc([C@H]2CO[C@@H]3CCCN23)cc1
InChIInChI=1S/C12H15NO/c1-2-5-10(6-3-1)11-9-14-12-7-4-8-13(11)12/h1-3,5-6,11-12H,4,7-9H2/t11-,12-/m1/s1
InChIKeyKNGNCXDJOVIPSH-VXGBXAGGSA-N
MW189.26 g/mol
LogP2.18
Rot. Bonds1

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

(3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (PubChem CID 101053647) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
PubChem CID101053647
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESc1ccc([C@H]2CO[C@@H]3CCCN23)cc1
InChIInChI=1S/C12H15NO/c1-2-5-10(6-3-1)11-9-14-12-7-4-8-13(11)12/h1-3,5-6,11-12H,4,7-9H2/t11-,12-/m1/s1
InChIKeyKNGNCXDJOVIPSH-VXGBXAGGSA-N
XLogP2.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (CID 101053647) is (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is c1ccc([C@H]2CO[C@@H]3CCCN23)cc1.
What is the InChIKey of (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The InChIKey is KNGNCXDJOVIPSH-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-5-10(6-3-1)11-9-14-12-7-4-8-13(11)12/h1-3,5-6,11-12H,4,7-9H2/t11-,12-/m1/s1.
What are the key properties of (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
(3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole has a molecular weight of 189.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 101053647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).