sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide

C110H181N21NaO30S2- — CID 159460529

About sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide

sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide (PubChem CID 159460529) has the molecular formula C110H181N21NaO30S2- and a molecular weight of 2364.90 g/mol. Its IUPAC name is sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide
• PubChem CID: 159460529
• Molecular Formula: C110H181N21NaO30S2-
• Molecular Weight: 2364.90 g/mol
• Exact Mass: 2363.26
• IUPAC Name: sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=[C-][C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.[Na+].[OH-]
• InChI: InChI=1S/C24H34N4O5.C17H28N4O8S.C17H28N4O5.C16H36N.C14H15N2O3.C12H20N4O6S.C10H20N2O2.Na.H2O/c1-24(2,3)33-23(31)26-13-11-18(12-14-26)25-21(29)20-10-9-19-15-27(20)22(30)28(19)32-16-17-7-5-4-6-8-17;1-17(2,3)28-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)29-30(25,26)27;1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-9-13-7-6-12-8-15(13)14(18)16(12)19-10-11-4-2-1-3-5-11;17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;;/h4-8,18-20H,9-16H2,1-3H3,(H,25,29);11-13H,4-10H2,1-3H3,(H,18,22)(H,25,26,27);11-13,25H,4-10H2,1-3H3,(H,18,22);5-16H2,1-4H3;1-5,12-13H,6-8,10H2;8-10,13H,1-7H2,(H,14,17)(H,19,20,21);8H,4-7,11H2,1-3H3;;1H2/q;;;+1;-1;;;+1;/p-2/t19-,20+;2*12-,13+;;12-,13+;9-,10+;;;/m111.11.../s1
• InChIKey: GDYUBXFBFGEZHP-UTNODAPNSA-L
• XLogP: 7.75
• TPSA: 606.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2364.90
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide?

The IUPAC name of sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide (CID 159460529) is sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide.

What is the SMILES notation for sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide?

The canonical SMILES for sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=[C-][C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide?

The InChIKey is GDYUBXFBFGEZHP-UTNODAPNSA-L. The full InChI is InChI=1S/C24H34N4O5.C17H28N4O8S.C17H28N4O5.C16H36N.C14H15N2O3.C12H20N4O6S.C10H20N2O2.Na.H2O/c1-24(2,3)33-23(31)26-13-11-18(12-14-26)25-21(29)20-10-9-19-15-27(20)22(30)28(19)32-16-17-7-5-4-6-8-17;1-17(2,3)28-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)29-30(25,26)27;1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-9-13-7-6-12-8-15(13)14(18)16(12)19-10-11-4-2-1-3-5-11;17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;;/h4-8,18-20H,9-16H2,1-3H3,(H,25,29);11-13H,4-10H2,1-3H3,(H,18,22)(H,25,26,27);11-13,25H,4-10H2,1-3H3,(H,18,22);5-16H2,1-4H3;1-5,12-13H,6-8,10H2;8-10,13H,1-7H2,(H,14,17)(H,19,20,21);8H,4-7,11H2,1-3H3;;1H2/q;;;+1;-1;;;+1;/p-2/t19-,20+;2*12-,13+;;12-,13+;9-,10+;;;/m111.11.../s1.

What are the key properties of sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide?

sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide has a molecular weight of 2364.90 g/mol, XLogP of 7.75, 31 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;[(2S,5R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(oxomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tetrabutylazanium;hydroxide is sourced from PubChem (CID 159460529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).