tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate

C110H170N24O28S — CID 160531018

About tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate

tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate (PubChem CID 160531018) has the molecular formula C110H170N24O28S and a molecular weight of 2308.78 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate
• PubChem CID: 160531018
• Molecular Formula: C110H170N24O28S
• Molecular Weight: 2308.78 g/mol
• Exact Mass: 2307.23
• IUPAC Name: tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CCC(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)C1.CC(C)(C)OC(=O)N1CCC(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1.COC(=O)CC1CCCC1.NN.NNC(=O)CC1CCCC1.O.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)CC1CCCC1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2nnc(CC3CCNC3)o2)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H33N5O5.C22H29N3O4.C18H27N5O5.C14H16N2O4.C13H19N5O6S.C8H14O2.C7H14N2O.3CH4.H4N2.H2O/c1-25(2,3)35-24(32)28-12-11-18(14-28)13-21-26-27-22(34-21)20-10-9-19-15-29(20)23(31)30(19)33-16-17-7-5-4-6-8-17;26-19(12-16-6-4-5-7-16)13-23-21(27)20-11-10-18-14-24(20)22(28)25(18)29-15-17-8-2-1-3-9-17;1-18(2,3)28-17(25)21-7-6-11(9-21)8-14-19-20-15(27-14)13-5-4-12-10-22(13)16(24)23(12)26;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;19-13-17-7-9(18(13)24-25(20,21)22)1-2-10(17)12-16-15-11(23-12)5-8-3-4-14-6-8;1-10-8(9)6-7-4-2-3-5-7;8-9-7(10)5-6-3-1-2-4-6;;;;1-2;/h4-8,18-20H,9-16H2,1-3H3;1-3,8-9,16,18,20H,4-7,10-15H2,(H,23,27);11-13,26H,4-10H2,1-3H3;1-5,11-12H,6-9H2,(H,17,18);8-10,14H,1-7H2,(H,20,21,22);7H,2-6H2,1H3;6H,1-5,8H2,(H,9,10);3*1H4;1-2H2;1H2/t18?,19-,20+;18-,20+;11?,12-,13+;11-,12+;8?,9-,10+;;;;;;;/m11111......./s1
• InChIKey: KKOPRDURRMITCR-KEUPJBJVSA-N
• XLogP: 12.36
• TPSA: 665.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.78
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate?

The IUPAC name of tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate (CID 160531018) is tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate.

What is the SMILES notation for tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate?

The canonical SMILES for tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate is C.C.C.CC(C)(C)OC(=O)N1CCC(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)C1.CC(C)(C)OC(=O)N1CCC(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1.COC(=O)CC1CCCC1.NN.NNC(=O)CC1CCCC1.O.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)CC1CCCC1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2nnc(CC3CCNC3)o2)N1OS(=O)(=O)O.

What is the InChIKey of tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate?

The InChIKey is KKOPRDURRMITCR-KEUPJBJVSA-N. The full InChI is InChI=1S/C25H33N5O5.C22H29N3O4.C18H27N5O5.C14H16N2O4.C13H19N5O6S.C8H14O2.C7H14N2O.3CH4.H4N2.H2O/c1-25(2,3)35-24(32)28-12-11-18(14-28)13-21-26-27-22(34-21)20-10-9-19-15-29(20)23(31)30(19)33-16-17-7-5-4-6-8-17;26-19(12-16-6-4-5-7-16)13-23-21(27)20-11-10-18-14-24(20)22(28)25(18)29-15-17-8-2-1-3-9-17;1-18(2,3)28-17(25)21-7-6-11(9-21)8-14-19-20-15(27-14)13-5-4-12-10-22(13)16(24)23(12)26;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;19-13-17-7-9(18(13)24-25(20,21)22)1-2-10(17)12-16-15-11(23-12)5-8-3-4-14-6-8;1-10-8(9)6-7-4-2-3-5-7;8-9-7(10)5-6-3-1-2-4-6;;;;1-2;/h4-8,18-20H,9-16H2,1-3H3;1-3,8-9,16,18,20H,4-7,10-15H2,(H,23,27);11-13,26H,4-10H2,1-3H3;1-5,11-12H,6-9H2,(H,17,18);8-10,14H,1-7H2,(H,20,21,22);7H,2-6H2,1H3;6H,1-5,8H2,(H,9,10);3*1H4;1-2H2;1H2/t18?,19-,20+;18-,20+;11?,12-,13+;11-,12+;8?,9-,10+;;;;;;;/m11111......./s1.

What are the key properties of tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate?

tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate has a molecular weight of 2308.78 g/mol, XLogP of 12.36, 30 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-1-carboxylate;2-cyclopentylacetohydrazide;(2S,5R)-N-(3-cyclopentyl-2-oxopropyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methane;methyl 2-cyclopentylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;[(2S,5R)-7-oxo-2-[5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;hydrate is sourced from PubChem (CID 160531018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).