methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C16H22BrN3O3 — CID 155662581

IUPACmethyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCn1cc(Br)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)c1=O
InChIInChI=1S/C16H22BrN3O3/c1-3-20-8-11(17)18-14(15(20)21)19-13-10-6-4-9(5-7-10)12(13)16(22)23-2/h8-10,12-13H,3-7H2,1-2H3,(H,18,19)/t9?,10?,12-,13-/m0/s1
InChIKeyCCHDJUQEZLXRFF-HFCHRNICSA-N
MW384.27 g/mol
LogP2.42
Rot. Bonds4

About methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155662581) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID155662581
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Namemethyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCn1cc(Br)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)c1=O
InChIInChI=1S/C16H22BrN3O3/c1-3-20-8-11(17)18-14(15(20)21)19-13-10-6-4-9(5-7-10)12(13)16(22)23-2/h8-10,12-13H,3-7H2,1-2H3,(H,18,19)/t9?,10?,12-,13-/m0/s1
InChIKeyCCHDJUQEZLXRFF-HFCHRNICSA-N
XLogP2.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 155662581) is methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCn1cc(Br)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)c1=O.
What is the InChIKey of methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is CCHDJUQEZLXRFF-HFCHRNICSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-3-20-8-11(17)18-14(15(20)21)19-13-10-6-4-9(5-7-10)12(13)16(22)23-2/h8-10,12-13H,3-7H2,1-2H3,(H,18,19)/t9?,10?,12-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(6-bromo-4-ethyl-3-oxopyrazin-2-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155662581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).