tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride

C48H70Cl3F3IN9O8 — CID 159578800

About tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride

tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride (PubChem CID 159578800) has the molecular formula C48H70Cl3F3IN9O8 and a molecular weight of 1191.40 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride
• PubChem CID: 159578800
• Molecular Formula: C48H70Cl3F3IN9O8
• Molecular Weight: 1191.40 g/mol
• Exact Mass: 1189.34
• IUPAC Name: tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride
• SMILES: CC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)C[NH2+]1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Cl)[C@H](C)C[NH2+]1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2I)[C@H](C)CN1C(=O)OC(C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C19H28IN3O4.C15H20F3N3O2.C14H20ClN3O2.2ClH/c1-7-13-11-22(12(2)10-23(13)18(25)27-19(3,4)5)15-9-8-14(17(24)26-6)21-16(15)20;1-4-10-8-21(9(2)7-19-10)12-6-5-11(14(22)23-3)20-13(12)15(16,17)18;1-4-10-8-18(9(2)7-16-10)12-6-5-11(14(19)20-3)17-13(12)15;;/h8-9,12-13H,7,10-11H2,1-6H3;5-6,9-10,19H,4,7-8H2,1-3H3;5-6,9-10,16H,4,7-8H2,1-3H3;2*1H/t12-,13+;2*9-,10+;;/m111../s1
• InChIKey: AVSAIFWSTWBOPZ-PTAFFZETSA-N
• XLogP: 0.21
• TPSA: 190.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.40
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride?

The IUPAC name of tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride (CID 159578800) is tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride.

What is the SMILES notation for tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride?

The canonical SMILES for tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)C[NH2+]1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Cl)[C@H](C)C[NH2+]1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2I)[C@H](C)CN1C(=O)OC(C)(C)C.[Cl-].[Cl-].

What is the InChIKey of tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride?

The InChIKey is AVSAIFWSTWBOPZ-PTAFFZETSA-N. The full InChI is InChI=1S/C19H28IN3O4.C15H20F3N3O2.C14H20ClN3O2.2ClH/c1-7-13-11-22(12(2)10-23(13)18(25)27-19(3,4)5)15-9-8-14(17(24)26-6)21-16(15)20;1-4-10-8-21(9(2)7-19-10)12-6-5-11(14(22)23-3)20-13(12)15(16,17)18;1-4-10-8-18(9(2)7-16-10)12-6-5-11(14(19)20-3)17-13(12)15;;/h8-9,12-13H,7,10-11H2,1-6H3;5-6,9-10,19H,4,7-8H2,1-3H3;5-6,9-10,16H,4,7-8H2,1-3H3;2*1H/t12-,13+;2*9-,10+;;/m111../s1.

What are the key properties of tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride?

tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride has a molecular weight of 1191.40 g/mol, XLogP of 0.21, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-ethyl-4-(2-iodo-6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;methyl 6-chloro-5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]pyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate;dichloride is sourced from PubChem (CID 159578800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).