[(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

C108H154Cl3N20O33PS — CID 172962660

About [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

[(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione (PubChem CID 172962660) has the molecular formula C108H154Cl3N20O33PS and a molecular weight of 2429.93 g/mol. Its IUPAC name is [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 172962660
• Molecular Formula: C108H154Cl3N20O33PS
• Molecular Weight: 2429.93 g/mol
• Exact Mass: 2426.95
• IUPAC Name: [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
• SMILES: C#CCC1CN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CC(CC=O)C1.CC(C)(C)OC(=O)N1CC(CCO)C1.CC(C)(C)OC(=O)N1CC(Cc2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)C1.COP(=O)(OC)C(=[N+]=[N-])C(C)=O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(CC2CNC2)on1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
• InChI: InChI=1S/C27H34N4O5.C16H19N3O3.C15H20N4O6S.C11H19NO4.C11H17NO2.C10H19NO3.C10H17NO3.C5H9N2O4P.C3Cl3N3O3/c1-26(2,3)35-25(33)29-14-19(15-29)11-20-12-21(28-36-20)22-13-27(9-10-27)23-16-30(22)24(32)31(23)34-17-18-7-5-4-6-8-18;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;20-14-18-8-13(19(14)25-26(21,22)23)15(1-2-15)5-12(18)11-4-10(24-17-11)3-9-6-16-7-9;1-11(2,3)16-10(14)12-6-8(7-12)5-9(13)15-4;1-5-6-9-7-12(8-9)10(13)14-11(2,3)4;2*1-10(2,3)14-9(13)11-6-8(7-11)4-5-12;1-4(8)5(7-6)12(9,10-2)11-3;4-7-1(10)8(5)3(12)9(6)2(7)11/h4-8,12,19,22-23H,9-11,13-17H2,1-3H3;1-5,9,13-14,21H,6-8,10-11H2;4,9,12-13,16H,1-3,5-8H2,(H,21,22,23);8H,5-7H2,1-4H3;1,9H,6-8H2,2-4H3;8,12H,4-7H2,1-3H3;5,8H,4,6-7H2,1-3H3;1-3H3;/b;17-9+;;;;;;;/t22-,23-;13-,14-;12-,13-;;;;;;/m000....../s1
• InChIKey: CFJPEELYCXMWTH-SRDUQMIBSA-N
• XLogP: 13.12
• TPSA: 615.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2429.93
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione (CID 172962660) is [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is C#CCC1CN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CC(CC=O)C1.CC(C)(C)OC(=O)N1CC(CCO)C1.CC(C)(C)OC(=O)N1CC(Cc2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)C1.COP(=O)(OC)C(=[N+]=[N-])C(C)=O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(CC2CNC2)on1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.

What is the InChIKey of [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

The InChIKey is CFJPEELYCXMWTH-SRDUQMIBSA-N. The full InChI is InChI=1S/C27H34N4O5.C16H19N3O3.C15H20N4O6S.C11H19NO4.C11H17NO2.C10H19NO3.C10H17NO3.C5H9N2O4P.C3Cl3N3O3/c1-26(2,3)35-25(33)29-14-19(15-29)11-20-12-21(28-36-20)22-13-27(9-10-27)23-16-30(22)24(32)31(23)34-17-18-7-5-4-6-8-18;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;20-14-18-8-13(19(14)25-26(21,22)23)15(1-2-15)5-12(18)11-4-10(24-17-11)3-9-6-16-7-9;1-11(2,3)16-10(14)12-6-8(7-12)5-9(13)15-4;1-5-6-9-7-12(8-9)10(13)14-11(2,3)4;2*1-10(2,3)14-9(13)11-6-8(7-11)4-5-12;1-4(8)5(7-6)12(9,10-2)11-3;4-7-1(10)8(5)3(12)9(6)2(7)11/h4-8,12,19,22-23H,9-11,13-17H2,1-3H3;1-5,9,13-14,21H,6-8,10-11H2;4,9,12-13,16H,1-3,5-8H2,(H,21,22,23);8H,5-7H2,1-4H3;1,9H,6-8H2,2-4H3;8,12H,4-7H2,1-3H3;5,8H,4,6-7H2,1-3H3;1-3H3;/b;17-9+;;;;;;;/t22-,23-;13-,14-;12-,13-;;;;;;/m000....../s1.

What are the key properties of [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

[(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione has a molecular weight of 2429.93 g/mol, XLogP of 13.12, 26 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-(azetidin-3-ylmethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)azetidine-1-carboxylate;tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-prop-2-ynylazetidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 172962660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).