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

C14H22F2N2O4 — CID 71561474

IUPAC2-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
SMILESCOC(=O)[C@@H]1CN2CC(F)(F)C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N2O4/c1-13(2,3)22-12(20)18-6-9-5-14(15,16)8-17(9)7-10(18)11(19)21-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyRELOCUJWDXWPGF-ZJUUUORDSA-N
MW320.34 g/mol
LogP1.49
Rot. Bonds1

About 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

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 (PubChem CID 71561474) has the molecular formula C14H22F2N2O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID71561474
Molecular FormulaC14H22F2N2O4
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name2-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
SMILESCOC(=O)[C@@H]1CN2CC(F)(F)C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N2O4/c1-13(2,3)22-12(20)18-6-9-5-14(15,16)8-17(9)7-10(18)11(19)21-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyRELOCUJWDXWPGF-ZJUUUORDSA-N
XLogP1.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CN2CC(F)(F)C[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RELOCUJWDXWPGF-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22F2N2O4/c1-13(2,3)22-12(20)18-6-9-5-14(15,16)8-17(9)7-10(18)11(19)21-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 320.34 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71561474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).