(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C20H21NO4S — CID 10992326

IUPAC(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@@H](c3ccccc3)[C@H](S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C20H21NO4S/c1-20(2)21-16(13-25-20)17(14-9-5-3-6-10-14)18(19(21)22)26(23,24)15-11-7-4-8-12-15/h3-12,16-18H,13H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyPKGHZAPGKACDTE-KURKYZTESA-N
MW371.46 g/mol
LogP2.59
Rot. Bonds3

About (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 10992326) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID10992326
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@@H](c3ccccc3)[C@H](S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C20H21NO4S/c1-20(2)21-16(13-25-20)17(14-9-5-3-6-10-14)18(19(21)22)26(23,24)15-11-7-4-8-12-15/h3-12,16-18H,13H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyPKGHZAPGKACDTE-KURKYZTESA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 9857336
2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
CID 10872429
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11727459
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
(7aS)-6-(benzenesulfonyl)-3,3,7,7-tetramethyl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11782277
4-Benzyl-3-{3-cyclopentyl-2-[4-(methanesulfonyl)phenyl]propanoyl}-1,3-oxazolidin-2-one
CID 23002355
(4R)-3-[(2R)-3-Cyclopentyl-2-[4-(methylsulfonyl)phenyl]-1-oxopropyl]-4-(phenylmethyl)-2-oxazolidinone
CID 46222232
(R)-4-benzyl-3-((S)-3-cyclopentyl-2-(4-(methylsulfonyl)phenyl)propanoyl)oxazolidin-2-one
CID 57084016
(4R)-4-benzyl-3-[(2S)-3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57956597
(4R)-4-benzyl-3-[(2R)-3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57956662
(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 59764798
(4S)-4-benzyl-3-[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 67215659

Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 10992326) is (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2[C@@H](c3ccccc3)[C@H](S(=O)(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is PKGHZAPGKACDTE-KURKYZTESA-N. The full InChI is InChI=1S/C20H21NO4S/c1-20(2)21-16(13-25-20)17(14-9-5-3-6-10-14)18(19(21)22)26(23,24)15-11-7-4-8-12-15/h3-12,16-18H,13H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 371.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 10992326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).