tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol

C43H56N4O11S — CID 158441338

IUPACtert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(Oc3cccc(-c4ncco4)c3)C[C@H]2C1.Oc1cccc(-c2ncco2)c1
InChIInChI=1S/C21H26N2O4.C13H23NO5S.C9H7NO2/c1-21(2,3)27-20(24)23-12-15-10-18(11-16(15)13-23)26-17-6-4-5-14(9-17)19-22-7-8-25-19;1-13(2,3)18-12(15)14-7-9-5-11(6-10(9)8-14)19-20(4,16)17;11-8-3-1-2-7(6-8)9-10-4-5-12-9/h4-9,15-16,18H,10-13H2,1-3H3;9-11H,5-8H2,1-4H3;1-6,11H/t15-,16+,18?;9-,10+,11?;
InChIKeyHCVUYMSAWYDEGU-ZUQQHBTGSA-N
MW837.01 g/mol
LogP8.02
Rot. Bonds6

About tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol

tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol (PubChem CID 158441338) has the molecular formula C43H56N4O11S and a molecular weight of 837.01 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol
PubChem CID158441338
Molecular FormulaC43H56N4O11S
Molecular Weight837.01 g/mol
Exact Mass836.37
IUPAC Nametert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(Oc3cccc(-c4ncco4)c3)C[C@H]2C1.Oc1cccc(-c2ncco2)c1
InChIInChI=1S/C21H26N2O4.C13H23NO5S.C9H7NO2/c1-21(2,3)27-20(24)23-12-15-10-18(11-16(15)13-23)26-17-6-4-5-14(9-17)19-22-7-8-25-19;1-13(2,3)18-12(15)14-7-9-5-11(6-10(9)8-14)19-20(4,16)17;11-8-3-1-2-7(6-8)9-10-4-5-12-9/h4-9,15-16,18H,10-13H2,1-3H3;9-11H,5-8H2,1-4H3;1-6,11H/t15-,16+,18?;9-,10+,11?;
InChIKeyHCVUYMSAWYDEGU-ZUQQHBTGSA-N
XLogP8.02
TPSA183.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.01
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol with MolForge

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Related Compounds

tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one
CID 162172328
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164602392
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 138563026
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol?
The IUPAC name of tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol (CID 158441338) is tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol?
The canonical SMILES for tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol is CC(C)(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(Oc3cccc(-c4ncco4)c3)C[C@H]2C1.Oc1cccc(-c2ncco2)c1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol?
The InChIKey is HCVUYMSAWYDEGU-ZUQQHBTGSA-N. The full InChI is InChI=1S/C21H26N2O4.C13H23NO5S.C9H7NO2/c1-21(2,3)27-20(24)23-12-15-10-18(11-16(15)13-23)26-17-6-4-5-14(9-17)19-22-7-8-25-19;1-13(2,3)18-12(15)14-7-9-5-11(6-10(9)8-14)19-20(4,16)17;11-8-3-1-2-7(6-8)9-10-4-5-12-9/h4-9,15-16,18H,10-13H2,1-3H3;9-11H,5-8H2,1-4H3;1-6,11H/t15-,16+,18?;9-,10+,11?;.
What are the key properties of tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol?
tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol has a molecular weight of 837.01 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol is sourced from PubChem (CID 158441338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).