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

C14H17NO4S — CID 11748455

IUPAC(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2CC(S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C14H17NO4S/c1-14(2)15-10(9-19-14)8-12(13(15)16)20(17,18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12?/m0/s1
InChIKeyYZMYWNDSPYOPPA-NUHJPDEHSA-N
MW295.36 g/mol
LogP1.20
Rot. Bonds2

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

(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11748455) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11748455
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2CC(S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C14H17NO4S/c1-14(2)15-10(9-19-14)8-12(13(15)16)20(17,18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12?/m0/s1
InChIKeyYZMYWNDSPYOPPA-NUHJPDEHSA-N
XLogP1.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one
CID 74962066
(3R,5S,7S)-10,10-dimethyl-9-oxa-1-azatricyclo[5.3.0.03,5]decan-2-one
CID 126969517
(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 132523638
6-(3-hydroxyoxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734611
(6R,8aS)-3,3,6-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
CID 15402243
6-cyclohexyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 23322316
6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734623
4-(benzenesulfonyl)-6-methyloxan-3-one
CID 101176017
N-[(R)-[(3R,6S,7aS)-3-methyl-5-oxo-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]-(furan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 10928741
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(6R,7R,7aS)-6-acetyl-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749446
(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10662518

Frequently Asked Questions

What is the IUPAC name of (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 11748455) is (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2CC(S(=O)(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is YZMYWNDSPYOPPA-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(2)15-10(9-19-14)8-12(13(15)16)20(17,18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 295.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11748455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).