tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole

C89H92ClF2N11O19S — CID 163451244

About tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole

tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole (PubChem CID 163451244) has the molecular formula C89H92ClF2N11O19S and a molecular weight of 1725.29 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole
• PubChem CID: 163451244
• Molecular Formula: C89H92ClF2N11O19S
• Molecular Weight: 1725.29 g/mol
• Exact Mass: 1723.59
• IUPAC Name: tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole
• SMILES: CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(N3CC4(COC4)C3)oc2c1.Cc1ccc(S(=O)(=O)O)cc1.Clc1nc2ccc(OCc3ccccc3)cc2o1.NC/C(=C\F)COc1ccc2nc(N3CC4(COC4)C3)oc2c1.Oc1ccc2nc(N3CC4(COC4)C3)oc2c1.c1ccc(COc2ccc3nc(N4CC5(COC5)C4)oc3c2)cc1
• InChI: InChI=1S/C21H26FN3O5.C19H18N2O3.C16H18FN3O3.C14H10ClNO2.C12H12N2O3.C7H8O3S/c1-20(2,3)30-19(26)23-8-14(7-22)9-28-15-4-5-16-17(6-15)29-18(24-16)25-10-21(11-25)12-27-13-21;1-2-4-14(5-3-1)9-23-15-6-7-16-17(8-15)24-18(20-16)21-10-19(11-21)12-22-13-19;17-4-11(5-18)6-22-12-1-2-13-14(3-12)23-15(19-13)20-7-16(8-20)9-21-10-16;15-14-16-12-7-6-11(8-13(12)18-14)17-9-10-4-2-1-3-5-10;15-8-1-2-9-10(3-8)17-11(13-9)14-4-12(5-14)6-16-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,8-13H2,1-3H3,(H,23,26);1-8H,9-13H2;1-4H,5-10,18H2;1-8H,9H2;1-3,15H,4-7H2;2-5H,1H3,(H,8,9,10)/b14-7+;;11-4+
• InChIKey: WXHICBRREQCCFV-SHHFJKAUSA-N
• XLogP: 15.19
• TPSA: 355.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.29
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole?

The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole (CID 163451244) is tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole.

What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole?

The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(N3CC4(COC4)C3)oc2c1.Cc1ccc(S(=O)(=O)O)cc1.Clc1nc2ccc(OCc3ccccc3)cc2o1.NC/C(=C\F)COc1ccc2nc(N3CC4(COC4)C3)oc2c1.Oc1ccc2nc(N3CC4(COC4)C3)oc2c1.c1ccc(COc2ccc3nc(N4CC5(COC5)C4)oc3c2)cc1.

What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole?

The InChIKey is WXHICBRREQCCFV-SHHFJKAUSA-N. The full InChI is InChI=1S/C21H26FN3O5.C19H18N2O3.C16H18FN3O3.C14H10ClNO2.C12H12N2O3.C7H8O3S/c1-20(2,3)30-19(26)23-8-14(7-22)9-28-15-4-5-16-17(6-15)29-18(24-16)25-10-21(11-25)12-27-13-21;1-2-4-14(5-3-1)9-23-15-6-7-16-17(8-15)24-18(20-16)21-10-19(11-21)12-22-13-19;17-4-11(5-18)6-22-12-1-2-13-14(3-12)23-15(19-13)20-7-16(8-20)9-21-10-16;15-14-16-12-7-6-11(8-13(12)18-14)17-9-10-4-2-1-3-5-10;15-8-1-2-9-10(3-8)17-11(13-9)14-4-12(5-14)6-16-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,8-13H2,1-3H3,(H,23,26);1-8H,9-13H2;1-4H,5-10,18H2;1-8H,9H2;1-3,15H,4-7H2;2-5H,1H3,(H,8,9,10)/b14-7+;;11-4+;;;.

What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole?

tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole has a molecular weight of 1725.29 g/mol, XLogP of 15.19, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate;2-chloro-6-phenylmethoxy-1,3-benzoxazole;(E)-3-fluoro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-en-1-amine;4-methylbenzenesulfonic acid;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzoxazol-6-ol;2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,3-benzoxazole is sourced from PubChem (CID 163451244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).