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

C13H14FNO — CID 139050902

IUPAC(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@H]1[C@@H]2OC(c3ccccc3)=N[C@@H]2C[C@@H]1F
InChIInChI=1S/C13H14FNO/c1-8-10(14)7-11-12(8)16-13(15-11)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10+,11-,12+/m1/s1
InChIKeyNFCKHUNIHSXWEQ-KLHWPWHYSA-N
MW219.26 g/mol
LogP2.58
Rot. Bonds1

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

(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 139050902) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID139050902
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@H]1[C@@H]2OC(c3ccccc3)=N[C@@H]2C[C@@H]1F
InChIInChI=1S/C13H14FNO/c1-8-10(14)7-11-12(8)16-13(15-11)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10+,11-,12+/m1/s1
InChIKeyNFCKHUNIHSXWEQ-KLHWPWHYSA-N
XLogP2.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5S,6S,6aS)-5-fluoro-6-methyl-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 (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 139050902) is (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is C[C@H]1[C@@H]2OC(c3ccccc3)=N[C@@H]2C[C@@H]1F.
What is the InChIKey of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is NFCKHUNIHSXWEQ-KLHWPWHYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-8-10(14)7-11-12(8)16-13(15-11)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10+,11-,12+/m1/s1.
What are the key properties of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 219.26 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139050902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).