(6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C12H12FNO3 — CID 155930335

IUPAC(6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O)CN12
InChIInChI=1S/C12H12FNO3/c13-8-3-1-7(2-4-8)11-9-6-17-12(16)14(9)5-10(11)15/h1-4,9-11,15H,5-6H2/t9-,10-,11-/m0/s1
InChIKeyDKPJYBLZQQRPGJ-DCAQKATOSA-N
MW237.23 g/mol
LogP1.10
Rot. Bonds1

About (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 155930335) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID155930335
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O)CN12
InChIInChI=1S/C12H12FNO3/c13-8-3-1-7(2-4-8)11-9-6-17-12(16)14(9)5-10(11)15/h1-4,9-11,15H,5-6H2/t9-,10-,11-/m0/s1
InChIKeyDKPJYBLZQQRPGJ-DCAQKATOSA-N
XLogP1.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 155930177
(3R,4S) tert-butyl-3-hydroxy-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 56926702
3-(4-Fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 67295500
(3S,4R)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid
CID 68866306
Tert-butyl 3-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 68868771
2-Tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid
CID 68868772
(3R,4S)-2-tert-butyl-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylic acid
CID 68917911
3-(4-Fluorophenyl)-2-(1-hydroxypent-4-enyl)pyrrolidine-1-carboxylic acid
CID 69407411
rac-tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 86610906
tert-butyl (2S,3S)-3-(2,6-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89748920
tert-butyl (2S,3S)-3-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89748929
tert-butyl (2S,3S)-3-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89748966

Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 155930335) is (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O)CN12.
What is the InChIKey of (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is DKPJYBLZQQRPGJ-DCAQKATOSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-8-3-1-7(2-4-8)11-9-6-17-12(16)14(9)5-10(11)15/h1-4,9-11,15H,5-6H2/t9-,10-,11-/m0/s1.
What are the key properties of (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 237.23 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aR)-7-(4-fluorophenyl)-6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 155930335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).