(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C17H22FNO — CID 154714050

IUPAC(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCCC(F)(CC)[C@H]1CC[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C17H22FNO/c1-3-17(18,4-2)13-10-11-14-15(13)20-16(19-14)12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyYWHUNXGUBHOPAK-SOUVJXGZSA-N
MW275.37 g/mol
LogP4.14
Rot. Bonds4

About (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154714050) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154714050
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCCC(F)(CC)[C@H]1CC[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C17H22FNO/c1-3-17(18,4-2)13-10-11-14-15(13)20-16(19-14)12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyYWHUNXGUBHOPAK-SOUVJXGZSA-N
XLogP4.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154714050) is (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is CCC(F)(CC)[C@H]1CC[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is YWHUNXGUBHOPAK-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H22FNO/c1-3-17(18,4-2)13-10-11-14-15(13)20-16(19-14)12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 275.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154714050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).