2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole

C103H104IN19O15 — CID 159331511

About 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole

2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole (PubChem CID 159331511) has the molecular formula C103H104IN19O15 and a molecular weight of 1974.99 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole
• PubChem CID: 159331511
• Molecular Formula: C103H104IN19O15
• Molecular Weight: 1974.99 g/mol
• Exact Mass: 1973.70
• IUPAC Name: 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole
• SMILES: CC(C)(C)OC(=O)N1CCc2nc3ccnn3c(N3CC(c4nc5ccccc5o4)C3)c2CC1.O=C(Nc1ccccc1I)C1CN(C(=O)OCc2ccccc2)C1.O=C(O)C1CN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC(c2nc3ccccc3o2)C1.c1ccc2oc(C3CN(c4c5c(nc6ccnn46)CCNCC5)C3)nc2c1.c1ccc2oc(C3CNC3)nc2c1
• InChI: InChI=1S/C25H28N6O3.C20H20N6O.C18H17IN2O3.C18H16N2O3.C12H13NO4.C10H10N2O/c1-25(2,3)34-24(32)29-12-9-17-18(10-13-29)27-21-8-11-26-31(21)23(17)30-14-16(15-30)22-28-19-6-4-5-7-20(19)33-22;1-2-4-17-16(3-1)24-19(27-17)13-11-25(12-13)20-14-5-8-21-9-6-15(14)23-18-7-10-22-26(18)20;19-15-8-4-5-9-16(15)20-17(22)14-10-21(11-14)18(23)24-12-13-6-2-1-3-7-13;21-18(22-12-13-6-2-1-3-7-13)20-10-14(11-20)17-19-15-8-4-5-9-16(15)23-17;14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9;1-2-4-9-8(3-1)12-10(13-9)7-5-11-6-7/h4-8,11,16H,9-10,12-15H2,1-3H3;1-4,7,10,13,21H,5-6,8-9,11-12H2;1-9,14H,10-12H2,(H,20,22);1-9,14H,10-12H2;1-5,10H,6-8H2,(H,14,15);1-4,7,11H,5-6H2
• InChIKey: LFAFBFVMMBKUEQ-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 379.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.99
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole (CID 159331511) is 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole?

The canonical SMILES for 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole is CC(C)(C)OC(=O)N1CCc2nc3ccnn3c(N3CC(c4nc5ccccc5o4)C3)c2CC1.O=C(Nc1ccccc1I)C1CN(C(=O)OCc2ccccc2)C1.O=C(O)C1CN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC(c2nc3ccccc3o2)C1.c1ccc2oc(C3CN(c4c5c(nc6ccnn46)CCNCC5)C3)nc2c1.c1ccc2oc(C3CNC3)nc2c1.

What is the InChIKey of 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole?

The InChIKey is LFAFBFVMMBKUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3.C20H20N6O.C18H17IN2O3.C18H16N2O3.C12H13NO4.C10H10N2O/c1-25(2,3)34-24(32)29-12-9-17-18(10-13-29)27-21-8-11-26-31(21)23(17)30-14-16(15-30)22-28-19-6-4-5-7-20(19)33-22;1-2-4-17-16(3-1)24-19(27-17)13-11-25(12-13)20-14-5-8-21-9-6-15(14)23-18-7-10-22-26(18)20;19-15-8-4-5-9-16(15)20-17(22)14-10-21(11-14)18(23)24-12-13-6-2-1-3-7-13;21-18(22-12-13-6-2-1-3-7-13)20-10-14(11-20)17-19-15-8-4-5-9-16(15)23-17;14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9;1-2-4-9-8(3-1)12-10(13-9)7-5-11-6-7/h4-8,11,16H,9-10,12-15H2,1-3H3;1-4,7,10,13,21H,5-6,8-9,11-12H2;1-9,14H,10-12H2,(H,20,22);1-9,14H,10-12H2;1-5,10H,6-8H2,(H,14,15);1-4,7,11H,5-6H2.

What are the key properties of 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole?

2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole has a molecular weight of 1974.99 g/mol, XLogP of 15.89, 15 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-yl)-1,3-benzoxazole;benzyl 3-(1,3-benzoxazol-2-yl)azetidine-1-carboxylate;benzyl 3-[(2-iodophenyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 8-[3-(1,3-benzoxazol-2-yl)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-phenylmethoxycarbonylazetidine-3-carboxylic acid;2-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 159331511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).