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

C14H16FNO — CID 154714900

IUPAC(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(Cc3ccccc3)=N[C@H]2C[C@H]1F
InChIInChI=1S/C14H16FNO/c1-9-11(15)8-12-14(9)17-13(16-12)7-10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3/t9-,11+,12-,14+/m0/s1
InChIKeyZNYLIUVGOCUVDB-WSXWTOPLSA-N
MW233.29 g/mol
LogP2.77
Rot. Bonds2

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

(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154714900) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154714900
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(Cc3ccccc3)=N[C@H]2C[C@H]1F
InChIInChI=1S/C14H16FNO/c1-9-11(15)8-12-14(9)17-13(16-12)7-10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3/t9-,11+,12-,14+/m0/s1
InChIKeyZNYLIUVGOCUVDB-WSXWTOPLSA-N
XLogP2.77
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050903
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154713367
(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714050
(4S)-4-(4-fluorophenyl)-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 135228222
4-(2-Fluorophenyl)-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 142401477
(4S)-4-(2-fluorophenyl)-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 142401550
4-(4-Fluorophenyl)-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 142401568
(4S)-4-[(2,6-difluorophenyl)methyl]-2-pentan-2-yl-4,5-dihydro-1,3-oxazole
CID 145374484
2-Butyl-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole
CID 153378982
5-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 10535249

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154714900) is (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is C[C@@H]1[C@H]2OC(Cc3ccccc3)=N[C@H]2C[C@H]1F.
What is the InChIKey of (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is ZNYLIUVGOCUVDB-WSXWTOPLSA-N. The full InChI is InChI=1S/C14H16FNO/c1-9-11(15)8-12-14(9)17-13(16-12)7-10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3/t9-,11+,12-,14+/m0/s1.
What are the key properties of (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 233.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154714900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).