tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate

C20H27NO5S — CID 11069254

IUPACtert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(C)(C)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO5S/c1-13-7-9-14(10-8-13)27(23,24)15-11-16-17(12-15)25-20(5,6)21(16)18(22)26-19(2,3)4/h7-11,16-17H,12H2,1-6H3/t16-,17+/m0/s1
InChIKeyFPAHCWJKFJPHJF-DLBZAZTESA-N
MW393.51 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate

tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (PubChem CID 11069254) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
PubChem CID11069254
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Nametert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(C)(C)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO5S/c1-13-7-9-14(10-8-13)27(23,24)15-11-16-17(12-15)25-20(5,6)21(16)18(22)26-19(2,3)4/h7-11,16-17H,12H2,1-6H3/t16-,17+/m0/s1
InChIKeyFPAHCWJKFJPHJF-DLBZAZTESA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate with MolForge

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Related Compounds

3-{1-[(4-Methylphenyl)sulfonyl]propyl}-1,3-oxazolan-2-one
CID 3636890
3-Isopropyl-5-(4-toluenesulfonyloxymethyl)oxazolidin-2-one
CID 195162
tert-Butyl (2S)-2-(((4-methylbenzene-1-sulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
CID 11783214
Toluene-4-sulfonic acid 3-isopropyl-2-oxo-oxazolidin-5-ylmethyl ester
CID 557631
Ethyl 3-(ethoxycarbonyloxy)-2-(1-(4-tolylsulfinyl)cyclopropyl)-1-pyrrolidinecarboxylate
CID 20981865
(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10956852
(3aR,6aS)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10967880
((S)-3-(Tert-butoxycarbonyl)-2,2-dimethyloxazolidin-4-YL)methyl 4-methylbenzenesulfonate
CID 10786336
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
Tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 85410122
Tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91365612
tert-butyl (4S)-4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140475624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (CID 11069254) is tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is Cc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(C)(C)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The InChIKey is FPAHCWJKFJPHJF-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27NO5S/c1-13-7-9-14(10-8-13)27(23,24)15-11-16-17(12-15)25-20(5,6)21(16)18(22)26-19(2,3)4/h7-11,16-17H,12H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 11069254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).