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

C12H15NO — CID 25229090

IUPAC(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESc1ccc([C@@H]2CO[C@H]3CCCN32)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-/m0/s1
InChIKeyKNGNCXDJOVIPSH-RYUDHWBXSA-N
MW189.26 g/mol
LogP2.18
Rot. Bonds1

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

(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (PubChem CID 25229090) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
PubChem CID25229090
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESc1ccc([C@@H]2CO[C@H]3CCCN32)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-/m0/s1
InChIKeyKNGNCXDJOVIPSH-RYUDHWBXSA-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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Related Compounds

(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol
CID 15309796
(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
2-phenylpyrrolidin-1-amine;hydrochloride
CID 75360806
3-(2-phenylpyrrolidin-1-yl)cyclopentan-1-amine
CID 79468856
(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
CID 102026028
3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
CID 86052848
(3R,6R,8aS)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102383128
3-phenyl-5-(2-phenylethyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 4304756
(3S,8aR)-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16724684
(3R)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,3'-piperidine]
CID 134926302
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10636009
(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 57397356

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (CID 25229090) is (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is c1ccc([C@@H]2CO[C@H]3CCCN32)cc1.
What is the InChIKey of (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The InChIKey is KNGNCXDJOVIPSH-RYUDHWBXSA-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-/m0/s1.
What are the key properties of (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
(3R,7aS)-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 (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 25229090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).