tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate

C16H23BrN4O3 — CID 87530743

IUPACtert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CC(=O)c2nc(Br)cnc2N)C1
InChIInChI=1S/C16H23BrN4O3/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)7-11(22)13-14(18)19-8-12(17)20-13/h8,10H,4-7,9H2,1-3H3,(H2,18,19)
InChIKeyBPCQQGIOJHCHDA-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 87530743) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID87530743
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Nametert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CC(=O)c2nc(Br)cnc2N)C1
InChIInChI=1S/C16H23BrN4O3/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)7-11(22)13-14(18)19-8-12(17)20-13/h8,10H,4-7,9H2,1-3H3,(H2,18,19)
InChIKeyBPCQQGIOJHCHDA-UHFFFAOYSA-N
XLogP3.04
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate (CID 87530743) is tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CC(=O)c2nc(Br)cnc2N)C1.
What is the InChIKey of tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is BPCQQGIOJHCHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3/c1-16(2,3)24-15(23)21-6-4-5-10(9-21)7-11(22)13-14(18)19-8-12(17)20-13/h8,10H,4-7,9H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87530743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).