tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate

C49H71Br2N9O10 — CID 158250187

About tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate

tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate (PubChem CID 158250187) has the molecular formula C49H71Br2N9O10 and a molecular weight of 1105.97 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
• PubChem CID: 158250187
• Molecular Formula: C49H71Br2N9O10
• Molecular Weight: 1105.97 g/mol
• Exact Mass: 1103.37
• IUPAC Name: tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
• SMILES: CC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26BrN3O4.C18H27N3O4.C13H18BrN3O2/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(16(23)25-5)20-15(14)19;1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5;1-3-9-8-17(7-6-15-9)11-5-4-10(13(18)19-2)16-12(11)14/h7-8,12H,6,9-11H2,1-5H3;7-8,11,13H,6,9-10,12H2,1-5H3;4-5,9,15H,3,6-8H2,1-2H3/t12-;13-;9-/m000/s1
• InChIKey: GGPRVUIOEUXZTN-ZYHRKLBXSA-N
• XLogP: 7.99
• TPSA: 198.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.97
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate (CID 158250187) is tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?

The InChIKey is GGPRVUIOEUXZTN-ZYHRKLBXSA-N. The full InChI is InChI=1S/C18H26BrN3O4.C18H27N3O4.C13H18BrN3O2/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(16(23)25-5)20-15(14)19;1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5;1-3-9-8-17(7-6-15-9)11-5-4-10(13(18)19-2)16-12(11)14/h7-8,12H,6,9-11H2,1-5H3;7-8,11,13H,6,9-10,12H2,1-5H3;4-5,9,15H,3,6-8H2,1-2H3/t12-;13-;9-/m000/s1.

What are the key properties of tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?

tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 1105.97 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 158250187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).