tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate

C13H25N3O2 — CID 155708042

IUPACtert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC1CNC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C13H25N3O2/c1-10-7-14-8-11-9-15(5-6-16(10)11)12(17)18-13(2,3)4/h10-11,14H,5-9H2,1-4H3/t10?,11-/m1/s1
InChIKeyYCZALMGFZXEXDG-RRKGBCIJSA-N
MW255.36 g/mol
LogP0.90
Rot. Bonds

About tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 155708042) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID155708042
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC1CNC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C13H25N3O2/c1-10-7-14-8-11-9-15(5-6-16(10)11)12(17)18-13(2,3)4/h10-11,14H,5-9H2,1-4H3/t10?,11-/m1/s1
InChIKeyYCZALMGFZXEXDG-RRKGBCIJSA-N
XLogP0.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

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CID 86700515
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CID 171506198
tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate
CID 165454299
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
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tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
tert-butyl 3-(2-methylpyrrolidin-1-yl)azetidine-1-carboxylate
CID 155344878
tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 164978891
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
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tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 155708042) is tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC1CNC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12.
What is the InChIKey of tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is YCZALMGFZXEXDG-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-10-7-14-8-11-9-15(5-6-16(10)11)12(17)18-13(2,3)4/h10-11,14H,5-9H2,1-4H3/t10?,11-/m1/s1.
What are the key properties of tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 155708042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).