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

C13H22N2O3 — CID 165341156

IUPACtert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC[C@H]1CN2CC(=O)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-9-6-14-8-11(16)5-10(14)7-15(9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyJOPMDDDPHLNFPB-UWVGGRQHSA-N
MW254.33 g/mol
LogP1.27
Rot. Bonds

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

tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 165341156) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID165341156
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC[C@H]1CN2CC(=O)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-9-6-14-8-11(16)5-10(14)7-15(9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyJOPMDDDPHLNFPB-UWVGGRQHSA-N
XLogP1.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 101381390
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 165341156) is tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is C[C@H]1CN2CC(=O)C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is JOPMDDDPHLNFPB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-6-14-8-11(16)5-10(14)7-15(9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 165341156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).