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

C17H16FNO — CID 154714727

IUPAC(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(c3cccc4ccccc34)=N[C@H]2C[C@H]1F
InChIInChI=1S/C17H16FNO/c1-10-14(18)9-15-16(10)20-17(19-15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,14-16H,9H2,1H3/t10-,14+,15-,16+/m0/s1
InChIKeyWOXRGHUBYZWWDO-PHKINGBFSA-N
MW269.32 g/mol
LogP3.73
Rot. Bonds1

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

(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154714727) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154714727
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(c3cccc4ccccc34)=N[C@H]2C[C@H]1F
InChIInChI=1S/C17H16FNO/c1-10-14(18)9-15-16(10)20-17(19-15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,14-16H,9H2,1H3/t10-,14+,15-,16+/m0/s1
InChIKeyWOXRGHUBYZWWDO-PHKINGBFSA-N
XLogP3.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole with MolForge

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Launch Full Analysis

Related Compounds

4-Isopropyl-2-(1-naphthyl)-2-oxazoline
CID 9547837
(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)-6-(2-fluoropropan-2-yl)-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154713366
(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-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 10901168
2-(8-ethylnaphthalen-1-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11673275
(4S,5S)-4-(methoxymethyl)-2-naphthalen-1-yl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 13239095
4,4-dimethyl-2-(8-methylnaphthalen-1-yl)-5H-1,3-oxazole
CID 86092672
2-(Naphthalen-1-yl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 134159685
(3aR,5S,6S,6aS)-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
CID 139050901
(3aR,6R,6aS)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050904

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154714727) is (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-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-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is C[C@@H]1[C@H]2OC(c3cccc4ccccc34)=N[C@H]2C[C@H]1F.
What is the InChIKey of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is WOXRGHUBYZWWDO-PHKINGBFSA-N. The full InChI is InChI=1S/C17H16FNO/c1-10-14(18)9-15-16(10)20-17(19-15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,14-16H,9H2,1H3/t10-,14+,15-,16+/m0/s1.
What are the key properties of (3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 269.32 g/mol, XLogP of 3.73, 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-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154714727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).