sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium

C106H154BrClN17NaO27S2 — CID 172947568

About sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium

sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium (PubChem CID 172947568) has the molecular formula C106H154BrClN17NaO27S2 and a molecular weight of 2300.97 g/mol. Its IUPAC name is sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium.

Molecular Properties

• Compound Name: sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium
• PubChem CID: 172947568
• Molecular Formula: C106H154BrClN17NaO27S2
• Molecular Weight: 2300.97 g/mol
• Exact Mass: 2297.94
• IUPAC Name: sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium
• SMILES: C#CCBr.C#CCOC1CCC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C1N(O)[C@@H]2CC[C@@H](c3cc(COC4CCC4)on3)N1C2.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2cc(COC3CCC3)on2)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2cc(COC3CCC3)on2)N1OS(=O)(=O)[O-].O=C1N2C[C@@H](CC[C@H]2c2cc(COC3CNC3)on2)N1OS(=O)(=O)O.OC1CCC1.[H-].[Na+]
• InChI: InChI=1S/C21H25N3O4.C16H36N.C14H16ClN3O3.C14H19N3O7S.C14H19N3O4.C13H18N4O7S.C7H10O.C4H8O.C3H3Br.Na.H/c25-21-23-12-16(24(21)27-13-15-5-2-1-3-6-15)9-10-20(23)19-11-18(28-22-19)14-26-17-7-4-8-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;18-14-16-7-9(17(14)24-25(19,20)21)4-5-13(16)12-6-11(23-15-12)8-22-10-2-1-3-10;18-14-16-7-9(17(14)19)4-5-13(16)12-6-11(21-15-12)8-20-10-2-1-3-10;18-13-16-6-8(17(13)24-25(19,20)21)1-2-12(16)11-3-9(23-15-11)7-22-10-4-14-5-10;1-2-6-8-7-4-3-5-7;5-4-2-1-3-4;1-2-3-4;;/h1-3,5-6,11,16-17,20H,4,7-10,12-14H2;5-16H2,1-4H3;1-5,11-12,20H,6-9H2;6,9-10,13H,1-5,7-8H2,(H,19,20,21);6,9-10,13,19H,1-5,7-8H2;3,8,10,12,14H,1-2,4-7H2,(H,19,20,21);1,7H,3-6H2;4-5H,1-3H2;1H,3H2;;/q;+1;;;;;;;;+1;-1/p-1/b;;16-13-;;;;;;;;/t16-,20+;;11-,12+;2*9-,13+;8-,12+;;;;;/m1.1111...../s1
• InChIKey: NMTUZRQIGCJOQL-YWSLHGJSSA-M
• XLogP: 14.07
• TPSA: 501.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.97
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium?

The IUPAC name of sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium (CID 172947568) is sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium.

What is the SMILES notation for sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium?

The canonical SMILES for sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium is C#CCBr.C#CCOC1CCC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C1N(O)[C@@H]2CC[C@@H](c3cc(COC4CCC4)on3)N1C2.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2cc(COC3CCC3)on2)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2cc(COC3CCC3)on2)N1OS(=O)(=O)[O-].O=C1N2C[C@@H](CC[C@H]2c2cc(COC3CNC3)on2)N1OS(=O)(=O)O.OC1CCC1.[H-].[Na+].

What is the InChIKey of sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium?

The InChIKey is NMTUZRQIGCJOQL-YWSLHGJSSA-M. The full InChI is InChI=1S/C21H25N3O4.C16H36N.C14H16ClN3O3.C14H19N3O7S.C14H19N3O4.C13H18N4O7S.C7H10O.C4H8O.C3H3Br.Na.H/c25-21-23-12-16(24(21)27-13-15-5-2-1-3-6-15)9-10-20(23)19-11-18(28-22-19)14-26-17-7-4-8-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;18-14-16-7-9(17(14)24-25(19,20)21)4-5-13(16)12-6-11(23-15-12)8-22-10-2-1-3-10;18-14-16-7-9(17(14)19)4-5-13(16)12-6-11(21-15-12)8-20-10-2-1-3-10;18-13-16-6-8(17(13)24-25(19,20)21)1-2-12(16)11-3-9(23-15-11)7-22-10-4-14-5-10;1-2-6-8-7-4-3-5-7;5-4-2-1-3-4;1-2-3-4;;/h1-3,5-6,11,16-17,20H,4,7-10,12-14H2;5-16H2,1-4H3;1-5,11-12,20H,6-9H2;6,9-10,13H,1-5,7-8H2,(H,19,20,21);6,9-10,13,19H,1-5,7-8H2;3,8,10,12,14H,1-2,4-7H2,(H,19,20,21);1,7H,3-6H2;4-5H,1-3H2;1H,3H2;;/q;+1;;;;;;;;+1;-1/p-1/b;;16-13-;;;;;;;;/t16-,20+;;11-,12+;2*9-,13+;8-,12+;;;;;/m1.1111...../s1.

What are the key properties of sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium?

sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium has a molecular weight of 2300.97 g/mol, XLogP of 14.07, 41 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3-bromoprop-1-yne;cyclobutanol;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydride;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;prop-2-ynoxycyclobutane;tetrabutylazanium is sourced from PubChem (CID 172947568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).