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

C18H21NO6S — CID 10872582

IUPACtert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(=O)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO6S/c1-11-5-7-12(8-6-11)26(22,23)13-9-14-15(10-13)24-16(20)19(14)17(21)25-18(2,3)4/h5-9,14-15H,10H2,1-4H3/t14-,15+/m0/s1
InChIKeyNGQHJLBEGCROJI-LSDHHAIUSA-N
MW379.43 g/mol
LogP3.18
Rot. Bonds2

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

tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (PubChem CID 10872582) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
PubChem CID10872582
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Nametert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(=O)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO6S/c1-11-5-7-12(8-6-11)26(22,23)13-9-14-15(10-13)24-16(20)19(14)17(21)25-18(2,3)4/h5-9,14-15H,10H2,1-4H3/t14-,15+/m0/s1
InChIKeyNGQHJLBEGCROJI-LSDHHAIUSA-N
XLogP3.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-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
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
2-[(4-Methylphenyl)sulfonyl]-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylic acid tert-butyl ester
CID 14936167
(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10068178
tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 11046262
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
(4S)-4-ethenyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 11323890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (CID 10872582) is tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-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(=O)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The InChIKey is NGQHJLBEGCROJI-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-5-7-12(8-6-11)26(22,23)13-9-14-15(10-13)24-16(20)19(14)17(21)25-18(2,3)4/h5-9,14-15H,10H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 10872582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).