ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate

C19H29BrN4O4 — CID 134183240

IUPACethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29BrN4O4/c1-7-27-16(25)13-15(21-12(2)14(20)22-13)24-10-8-19(6,9-11-24)23-17(26)28-18(3,4)5/h7-11H2,1-6H3,(H,23,26)
InChIKeyUTZFPFHRHVWAIL-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.61
Rot. Bonds4

About ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate

ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate (PubChem CID 134183240) has the molecular formula C19H29BrN4O4 and a molecular weight of 457.37 g/mol. Its IUPAC name is ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
PubChem CID134183240
Molecular FormulaC19H29BrN4O4
Molecular Weight457.37 g/mol
Exact Mass456.14
IUPAC Nameethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29BrN4O4/c1-7-27-16(25)13-15(21-12(2)14(20)22-13)24-10-8-19(6,9-11-24)23-17(26)28-18(3,4)5/h7-11H2,1-6H3,(H,23,26)
InChIKeyUTZFPFHRHVWAIL-UHFFFAOYSA-N
XLogP3.61
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate (CID 134183240) is ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is UTZFPFHRHVWAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O4/c1-7-27-16(25)13-15(21-12(2)14(20)22-13)24-10-8-19(6,9-11-24)23-17(26)28-18(3,4)5/h7-11H2,1-6H3,(H,23,26).
What are the key properties of ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 457.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 134183240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).