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

C16H20FNO2 — CID 154713363

IUPAC(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCOc1ccccc1C1=N[C@H]2CC[C@H](C(C)(C)F)[C@H]2O1
InChIInChI=1S/C16H20FNO2/c1-16(2,17)11-8-9-12-14(11)20-15(18-12)10-6-4-5-7-13(10)19-3/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyUWBUVJFFZFFTHD-SGMGOOAPSA-N
MW277.34 g/mol
LogP3.37
Rot. Bonds3

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

(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154713363) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154713363
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCOc1ccccc1C1=N[C@H]2CC[C@H](C(C)(C)F)[C@H]2O1
InChIInChI=1S/C16H20FNO2/c1-16(2,17)11-8-9-12-14(11)20-15(18-12)10-6-4-5-7-13(10)19-3/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyUWBUVJFFZFFTHD-SGMGOOAPSA-N
XLogP3.37
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154713363) is (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is COc1ccccc1C1=N[C@H]2CC[C@H](C(C)(C)F)[C@H]2O1.
What is the InChIKey of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is UWBUVJFFZFFTHD-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2,17)11-8-9-12-14(11)20-15(18-12)10-6-4-5-7-13(10)19-3/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-,14+/m0/s1.
What are the key properties of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 277.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-(2-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154713363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).