methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate

C15H19NO4S — CID 166733993

IUPACmethyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate
SMILESCOS(=O)c1ccc(C2CC(=O)N3[C@@H]2COC3(C)C)cc1
InChIInChI=1S/C15H19NO4S/c1-15(2)16-13(9-20-15)12(8-14(16)17)10-4-6-11(7-5-10)21(18)19-3/h4-7,12-13H,8-9H2,1-3H3/t12?,13-,21?/m1/s1
InChIKeyGOBQXKAYLIOLKI-BXWNDJAQSA-N
MW309.39 g/mol
LogP1.81
Rot. Bonds3

About methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate

methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate (PubChem CID 166733993) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate.

Molecular Properties

Compound Namemethyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate
PubChem CID166733993
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate
SMILESCOS(=O)c1ccc(C2CC(=O)N3[C@@H]2COC3(C)C)cc1
InChIInChI=1S/C15H19NO4S/c1-15(2)16-13(9-20-15)12(8-14(16)17)10-4-6-11(7-5-10)21(18)19-3/h4-7,12-13H,8-9H2,1-3H3/t12?,13-,21?/m1/s1
InChIKeyGOBQXKAYLIOLKI-BXWNDJAQSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7R,7aS)-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
5,5-dimethyl-4-oxa-6-azatricyclo[6.1.1.02,6]decan-7-one
CID 123234429
(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 139386201
(7R,7aS)-7-cyclopropyl-3,3,6-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 70891075
tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10927708
(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one
CID 10330790
(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
CID 15297916
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414398
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414202
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate?
The IUPAC name of methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate (CID 166733993) is methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate.
What is the SMILES notation for methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate?
The canonical SMILES for methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate is COS(=O)c1ccc(C2CC(=O)N3[C@@H]2COC3(C)C)cc1.
What is the InChIKey of methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate?
The InChIKey is GOBQXKAYLIOLKI-BXWNDJAQSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-15(2)16-13(9-20-15)12(8-14(16)17)10-4-6-11(7-5-10)21(18)19-3/h4-7,12-13H,8-9H2,1-3H3/t12?,13-,21?/m1/s1.
What are the key properties of methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate?
methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate has a molecular weight of 309.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7aS)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]benzenesulfinate is sourced from PubChem (CID 166733993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).