tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C12H20N2O3 — CID 129371606

IUPACtert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCC(=O)[C@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-7-6-13-5-4-10(15)9(13)8-14/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyAGFIQRZZDBKXLF-SECBINFHSA-N
MW240.30 g/mol
LogP0.88
Rot. Bonds

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

tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 129371606) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID129371606
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCC(=O)[C@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-7-6-13-5-4-10(15)9(13)8-14/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyAGFIQRZZDBKXLF-SECBINFHSA-N
XLogP0.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
CID 86680441
tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
CID 86336489
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 129371606) is tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CCC(=O)[C@H]2C1.
What is the InChIKey of tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is AGFIQRZZDBKXLF-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-7-6-13-5-4-10(15)9(13)8-14/h9H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 129371606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).