(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

C12H14N2O4S — CID 102263590

IUPAC(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CNC[C@H]32)cc1
InChIInChI=1S/C12H14N2O4S/c1-8-2-4-9(5-3-8)19(16,17)14-10-6-13-7-11(10)18-12(14)15/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyUQJQDOSQRQEQLT-GHMZBOCLSA-N
MW282.32 g/mol
LogP0.48
Rot. Bonds2

About (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 102263590) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID102263590
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CNC[C@H]32)cc1
InChIInChI=1S/C12H14N2O4S/c1-8-2-4-9(5-3-8)19(16,17)14-10-6-13-7-11(10)18-12(14)15/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyUQJQDOSQRQEQLT-GHMZBOCLSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
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(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598098
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 11265602
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177624
methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate
CID 85200528
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (CID 102263590) is (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CNC[C@H]32)cc1.
What is the InChIKey of (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is UQJQDOSQRQEQLT-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-2-4-9(5-3-8)19(16,17)14-10-6-13-7-11(10)18-12(14)15/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 282.32 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 102263590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).