tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C16H21F3N4O2 — CID 135285351

IUPACtert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3cnc(C(F)(F)F)cn3)C2C1
InChIInChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)22-8-10-4-5-23(11(10)9-22)13-7-20-12(6-21-13)16(17,18)19/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyFGJLJUNMASVKLL-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 135285351) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID135285351
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Nametert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3cnc(C(F)(F)F)cn3)C2C1
InChIInChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)22-8-10-4-5-23(11(10)9-22)13-7-20-12(6-21-13)16(17,18)19/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyFGJLJUNMASVKLL-UHFFFAOYSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 135285351) is tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CCN(c3cnc(C(F)(F)F)cn3)C2C1.
What is the InChIKey of tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is FGJLJUNMASVKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)22-8-10-4-5-23(11(10)9-22)13-7-20-12(6-21-13)16(17,18)19/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 135285351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).