tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate

C20H27FN4O2 — CID 130439328

IUPACtert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1c([C@@H]2CN3CCNCC3CN2C(=O)OC(C)(C)C)ccc(F)c1C#N
InChIInChI=1S/C20H27FN4O2/c1-13-15(5-6-17(21)16(13)9-22)18-12-24-8-7-23-10-14(24)11-25(18)19(26)27-20(2,3)4/h5-6,14,18,23H,7-8,10-12H2,1-4H3/t14?,18-/m0/s1
InChIKeyIGMJEJOUFOREGA-IBYPIGCZSA-N
MW374.46 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 130439328) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID130439328
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Nametert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1c([C@@H]2CN3CCNCC3CN2C(=O)OC(C)(C)C)ccc(F)c1C#N
InChIInChI=1S/C20H27FN4O2/c1-13-15(5-6-17(21)16(13)9-22)18-12-24-8-7-23-10-14(24)11-25(18)19(26)27-20(2,3)4/h5-6,14,18,23H,7-8,10-12H2,1-4H3/t14?,18-/m0/s1
InChIKeyIGMJEJOUFOREGA-IBYPIGCZSA-N
XLogP2.57
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-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

Related Compounds

8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
CID 71271633
3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 130439318
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 90241745
tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176897650
tert-butyl (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273621
tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
CID 144537886
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
CID 160863838
tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
CID 90909881
tert-butyl 2-(1-benzofuran-4-yl)piperazine-1-carboxylate
CID 22277253
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 130439328) is tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate is Cc1c([C@@H]2CN3CCNCC3CN2C(=O)OC(C)(C)C)ccc(F)c1C#N.
What is the InChIKey of tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is IGMJEJOUFOREGA-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-13-15(5-6-17(21)16(13)9-22)18-12-24-8-7-23-10-14(24)11-25(18)19(26)27-20(2,3)4/h5-6,14,18,23H,7-8,10-12H2,1-4H3/t14?,18-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 130439328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).