(7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C12H12FNO2 — CID 97170532

IUPAC(7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(c3ccc(F)cc3)OCCN12
InChIInChI=1S/C12H12FNO2/c13-10-3-1-9(2-4-10)12-6-5-11(15)14(12)7-8-16-12/h1-4H,5-8H2/t12-/m1/s1
InChIKeyRGDWQFTWWFGHRK-GFCCVEGCSA-N
MW221.23 g/mol
LogP1.63
Rot. Bonds1

About (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 97170532) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID97170532
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(c3ccc(F)cc3)OCCN12
InChIInChI=1S/C12H12FNO2/c13-10-3-1-9(2-4-10)12-6-5-11(15)14(12)7-8-16-12/h1-4H,5-8H2/t12-/m1/s1
InChIKeyRGDWQFTWWFGHRK-GFCCVEGCSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 97170532) is (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@]2(c3ccc(F)cc3)OCCN12.
What is the InChIKey of (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is RGDWQFTWWFGHRK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-10-3-1-9(2-4-10)12-6-5-11(15)14(12)7-8-16-12/h1-4H,5-8H2/t12-/m1/s1.
What are the key properties of (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 221.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 97170532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).