disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride

C41H63Cl3N12Na2O13 — CID 160637157

About disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride

disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride (PubChem CID 160637157) has the molecular formula C41H63Cl3N12Na2O13 and a molecular weight of 1084.36 g/mol. Its IUPAC name is disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride.

Molecular Properties

• Compound Name: disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride
• PubChem CID: 160637157
• Molecular Formula: C41H63Cl3N12Na2O13
• Molecular Weight: 1084.36 g/mol
• Exact Mass: 1082.35
• IUPAC Name: disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.Cl.Cl.O=CO[O-].O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNCC1.[H-].[Na+].[Na+]
• InChI: InChI=1S/C15H22N4O4.C10H14N4O2.C10H20N2O2.C5H3ClN2O2.CH2O3.2ClH.2Na.H/c1-15(2,3)23-14(20)18-9-6-11(7-10-18)17-13-12(19(21)22)5-4-8-16-13;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-5-4(8(9)10)2-1-3-7-5;2-1-4-3;;;;;/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,16,17);1-2,5,8,11H,3-4,6-7H2,(H,12,13);8H,4-7,11H2,1-3H3;1-3H;1,3H;2*1H;;;/q;;;;;;;2*+1;-1/p-1
• InChIKey: IDAKLOFWTNWDOQ-UHFFFAOYSA-M
• XLogP: 0.34
• TPSA: 338.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.36
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride?

The IUPAC name of disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride (CID 160637157) is disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride.

What is the SMILES notation for disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride?

The canonical SMILES for disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.Cl.Cl.O=CO[O-].O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNCC1.[H-].[Na+].[Na+].

What is the InChIKey of disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride?

The InChIKey is IDAKLOFWTNWDOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N4O4.C10H14N4O2.C10H20N2O2.C5H3ClN2O2.CH2O3.2ClH.2Na.H/c1-15(2,3)23-14(20)18-9-6-11(7-10-18)17-13-12(19(21)22)5-4-8-16-13;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-5-4(8(9)10)2-1-3-7-5;2-1-4-3;;;;;/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,16,17);1-2,5,8,11H,3-4,6-7H2,(H,12,13);8H,4-7,11H2,1-3H3;1-3H;1,3H;2*1H;;;/q;;;;;;;2*+1;-1/p-1.

What are the key properties of disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride?

disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride has a molecular weight of 1084.36 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-3-nitropyridine;hydride;3-nitro-N-piperidin-4-ylpyridin-2-amine;oxido formate;dihydrochloride is sourced from PubChem (CID 160637157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).