tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate

C19H28BrN3O4 — CID 59432836

IUPACtert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN3O4/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/h8-9,12-13H,7,10-11H2,1-6H3/t12-,13+/m1/s1
InChIKeyALXFFLHCWOYKKY-OLZOCXBDSA-N
MW442.35 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate (PubChem CID 59432836) has the molecular formula C19H28BrN3O4 and a molecular weight of 442.35 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate
PubChem CID59432836
Molecular FormulaC19H28BrN3O4
Molecular Weight442.35 g/mol
Exact Mass441.13
IUPAC Nametert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN3O4/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/h8-9,12-13H,7,10-11H2,1-6H3/t12-,13+/m1/s1
InChIKeyALXFFLHCWOYKKY-OLZOCXBDSA-N
XLogP3.85
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate (CID 59432836) is tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate?
The InChIKey is ALXFFLHCWOYKKY-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H28BrN3O4/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/h8-9,12-13H,7,10-11H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate has a molecular weight of 442.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59432836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).