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

C14H17NO — CID 139265677

IUPAC(3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
SMILESCCC1=N[C@]2(c3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C14H17NO/c1-2-13-15-14(10-6-9-12(14)16-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-,14-/m0/s1
InChIKeyLNJPLHQJVHZIJY-JSGCOSHPSA-N
MW215.30 g/mol
LogP3.27
Rot. Bonds2

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

(3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole (PubChem CID 139265677) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
PubChem CID139265677
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
SMILESCCC1=N[C@]2(c3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C14H17NO/c1-2-13-15-14(10-6-9-12(14)16-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-,14-/m0/s1
InChIKeyLNJPLHQJVHZIJY-JSGCOSHPSA-N
XLogP3.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.27
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
(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714900
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
4-(4-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728827

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole (CID 139265677) is (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole is CCC1=N[C@]2(c3ccccc3)CCC[C@@H]2O1.
What is the InChIKey of (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
The InChIKey is LNJPLHQJVHZIJY-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-13-15-14(10-6-9-12(14)16-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole?
(3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole has a molecular weight of 215.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139265677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).