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

C15H18FNO — CID 139050906

IUPAC(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCC(C)(F)[C@H]1CC[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H18FNO/c1-15(2,16)11-8-9-12-13(11)18-14(17-12)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyAMYLTNJLVLWKIU-RWMBFGLXSA-N
MW247.31 g/mol
LogP3.36
Rot. Bonds2

About (3aS,6S,6aR)-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 (PubChem CID 139050906) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID139050906
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCC(C)(F)[C@H]1CC[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H18FNO/c1-15(2,16)11-8-9-12-13(11)18-14(17-12)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyAMYLTNJLVLWKIU-RWMBFGLXSA-N
XLogP3.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 139050906) is (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-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-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is CC(C)(F)[C@H]1CC[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is AMYLTNJLVLWKIU-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H18FNO/c1-15(2,16)11-8-9-12-13(11)18-14(17-12)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,6S,6aR)-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 has a molecular weight of 247.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139050906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).