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

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Related Compounds

methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 155662572
ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888227
ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888014
ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117973
methyl (2S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 130386212
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162602015
ethyl 3-[[2-chloro-6-(difluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162434616
ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175895818
ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117884
ethyl (2S,3S)-3-[[2-chloro-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 169029135
ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888423

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).