acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride

C40H64BrClN6O10 — CID 158558071

About acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride

acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride (PubChem CID 158558071) has the molecular formula C40H64BrClN6O10 and a molecular weight of 904.34 g/mol. Its IUPAC name is acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
• PubChem CID: 158558071
• Molecular Formula: C40H64BrClN6O10
• Molecular Weight: 904.34 g/mol
• Exact Mass: 902.36
• IUPAC Name: acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
• SMILES: CC(=O)O.CC[C@H]1CN(c2ccc(C(=O)OC)nc2)[C@H](C)CN1C(=O)OC(C)(C)C.CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C.COC(=O)c1ccc(Br)cn1.Cl
• InChI: InChI=1S/C19H29N3O4.C12H24N2O2.C7H6BrNO2.C2H4O2.ClH/c1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5;1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5;1-11-7(10)6-3-2-5(8)4-9-6;1-2(3)4;/h8-10,13-14H,7,11-12H2,1-6H3;9-10,13H,6-8H2,1-5H3;2-4H,1H3;1H3,(H,3,4);1H/t13-,14+;9-,10+;;;/m11.../s1
• InChIKey: CPDJXUHMKLSQOT-NNJYCQMPSA-N
• XLogP: 7.23
• TPSA: 190.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.34
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?

The IUPAC name of acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride (CID 158558071) is acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride.

What is the SMILES notation for acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?

The canonical SMILES for acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride is CC(=O)O.CC[C@H]1CN(c2ccc(C(=O)OC)nc2)[C@H](C)CN1C(=O)OC(C)(C)C.CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C.COC(=O)c1ccc(Br)cn1.Cl.

What is the InChIKey of acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?

The InChIKey is CPDJXUHMKLSQOT-NNJYCQMPSA-N. The full InChI is InChI=1S/C19H29N3O4.C12H24N2O2.C7H6BrNO2.C2H4O2.ClH/c1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5;1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5;1-11-7(10)6-3-2-5(8)4-9-6;1-2(3)4;/h8-10,13-14H,7,11-12H2,1-6H3;9-10,13H,6-8H2,1-5H3;2-4H,1H3;1H3,(H,3,4);1H/t13-,14+;9-,10+;;;/m11.../s1.

What are the key properties of acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?

acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride has a molecular weight of 904.34 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158558071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).