2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate

C15H23F3N2O5 — CID 123219120

IUPAC2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN2C[C@@](O)(C(F)(F)F)C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F3N2O5/c1-13(2,3)25-12(22)20-6-9-5-14(23,15(16,17)18)8-19(9)7-10(20)11(21)24-4/h9-10,23H,5-8H2,1-4H3/t9-,10+,14-/m1/s1
InChIKeyRBUFIQDMNFZMJI-ISTVAULSSA-N
MW368.35 g/mol
LogP1.15
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate (PubChem CID 123219120) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
PubChem CID123219120
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Name2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN2C[C@@](O)(C(F)(F)F)C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F3N2O5/c1-13(2,3)25-12(22)20-6-9-5-14(23,15(16,17)18)8-19(9)7-10(20)11(21)24-4/h9-10,23H,5-8H2,1-4H3/t9-,10+,14-/m1/s1
InChIKeyRBUFIQDMNFZMJI-ISTVAULSSA-N
XLogP1.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate with MolForge

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Related Compounds

(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972499
(3S,8aR)-7,7-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66973102
2-O-tert-butyl 3-O-methyl (3S,8aR)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
CID 71561474
2-O-tert-butyl 3-O-methyl 7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
CID 78112754
7,7-Difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 83854888
(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
CID 152762065
(3S,8aR)-7,7-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
CID 152762069
(3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972518
(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972919
(3S,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972962
(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972976
(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972982

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate (CID 123219120) is 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate is COC(=O)[C@@H]1CN2C[C@@](O)(C(F)(F)F)C[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate?
The InChIKey is RBUFIQDMNFZMJI-ISTVAULSSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-13(2,3)25-12(22)20-6-9-5-14(23,15(16,17)18)8-19(9)7-10(20)11(21)24-4/h9-10,23H,5-8H2,1-4H3/t9-,10+,14-/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate has a molecular weight of 368.35 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate is sourced from PubChem (CID 123219120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).