(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole

C13H15NO — CID 139265676

IUPAC(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
SMILESCC1=N[C@]2(c3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C13H15NO/c1-10-14-13(9-5-8-12(13)15-10)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyPHZNMFDMVOAIFV-STQMWFEESA-N
MW201.27 g/mol
LogP2.88
Rot. Bonds1

About (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole

(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole (PubChem CID 139265676) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
PubChem CID139265676
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
SMILESCC1=N[C@]2(c3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C13H15NO/c1-10-14-13(9-5-8-12(13)15-10)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyPHZNMFDMVOAIFV-STQMWFEESA-N
XLogP2.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154713367
(4R)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 10931742
(4S)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 15619834
2,4-dimethyl-4-phenyl-5H-1,3-oxazole
CID 70189853
4-(2,4-difluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728743
(4R)-4-(2-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728749
4-(2,5-difluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728750
(4S)-4-(3,4-difluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728751
4-(3,4-difluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728802
4-methyl-2-propyl-4-(2,3,4-trifluorophenyl)-5H-1,3-oxazole
CID 143728803
(4R)-4-(3,4-difluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728817
4-(2-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728820

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole (CID 139265676) is (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole is CC1=N[C@]2(c3ccccc3)CCC[C@@H]2O1.
What is the InChIKey of (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
The InChIKey is PHZNMFDMVOAIFV-STQMWFEESA-N. The full InChI is InChI=1S/C13H15NO/c1-10-14-13(9-5-8-12(13)15-10)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole has a molecular weight of 201.27 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139265676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).