(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol

C12H12FNO2 — CID 100989108

IUPAC(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
SMILESO[C@@H]1CC[C@H]2ON=C(c3ccccc3F)[C@@H]12
InChIInChI=1S/C12H12FNO2/c13-8-4-2-1-3-7(8)12-11-9(15)5-6-10(11)16-14-12/h1-4,9-11,15H,5-6H2/t9-,10-,11+/m1/s1
InChIKeyIMTDZXOYSOVJEK-MXWKQRLJSA-N
MW221.23 g/mol
LogP1.70
Rot. Bonds1

About (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol

(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol (PubChem CID 100989108) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
PubChem CID100989108
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
SMILESO[C@@H]1CC[C@H]2ON=C(c3ccccc3F)[C@@H]12
InChIInChI=1S/C12H12FNO2/c13-8-4-2-1-3-7(8)12-11-9(15)5-6-10(11)16-14-12/h1-4,9-11,15H,5-6H2/t9-,10-,11+/m1/s1
InChIKeyIMTDZXOYSOVJEK-MXWKQRLJSA-N
XLogP1.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The IUPAC name of (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol (CID 100989108) is (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol.
What is the SMILES notation for (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The canonical SMILES for (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol is O[C@@H]1CC[C@H]2ON=C(c3ccccc3F)[C@@H]12.
What is the InChIKey of (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The InChIKey is IMTDZXOYSOVJEK-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-8-4-2-1-3-7(8)12-11-9(15)5-6-10(11)16-14-12/h1-4,9-11,15H,5-6H2/t9-,10-,11+/m1/s1.
What are the key properties of (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol has a molecular weight of 221.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol is sourced from PubChem (CID 100989108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).