tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate

C18H28F3N3O4 — CID 138713279

IUPACtert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)C2C1COC[C@@H]2N1CCCC1
InChIInChI=1S/C18H28F3N3O4/c1-17(2,3)28-16(26)23-8-9-24(15(25)18(19,20)21)14-12(10-27-11-13(14)23)22-6-4-5-7-22/h12-14H,4-11H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyVPUXORHEPMCMJD-HSBZDZAISA-N
MW407.43 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate

tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate (PubChem CID 138713279) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate
PubChem CID138713279
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Nametert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)C2C1COC[C@@H]2N1CCCC1
InChIInChI=1S/C18H28F3N3O4/c1-17(2,3)28-16(26)23-8-9-24(15(25)18(19,20)21)14-12(10-27-11-13(14)23)22-6-4-5-7-22/h12-14H,4-11H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyVPUXORHEPMCMJD-HSBZDZAISA-N
XLogP1.86
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate (CID 138713279) is tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)C2C1COC[C@@H]2N1CCCC1.
What is the InChIKey of tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate?
The InChIKey is VPUXORHEPMCMJD-HSBZDZAISA-N. The full InChI is InChI=1S/C18H28F3N3O4/c1-17(2,3)28-16(26)23-8-9-24(15(25)18(19,20)21)14-12(10-27-11-13(14)23)22-6-4-5-7-22/h12-14H,4-11H2,1-3H3/t12-,13?,14?/m0/s1.
What are the key properties of tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate?
tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-8-pyrrolidin-1-yl-1-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 138713279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).