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

C13H14FNO — CID 139050903

IUPAC(3aS,5R,6R,6aR)-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+/m0/s1
InChIKeyNFCKHUNIHSXWEQ-ZDDJMSTPSA-N
MW219.26 g/mol
LogP2.58
Rot. Bonds1

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

(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 139050903) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID139050903
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name(3aS,5R,6R,6aR)-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+/m0/s1
InChIKeyNFCKHUNIHSXWEQ-ZDDJMSTPSA-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 139050903) is (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,5R,6R,6aR)-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 (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is NFCKHUNIHSXWEQ-ZDDJMSTPSA-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+/m0/s1.
What are the key properties of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,5R,6R,6aR)-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 (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139050903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).