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

C20H24FN5O3 — CID 67116196

IUPACtert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C(=O)c3c(F)cccc3-n3nccn3)CC2C1
InChIInChI=1S/C20H24FN5O3/c1-20(2,3)29-19(28)25-11-13-9-24(10-14(13)12-25)18(27)17-15(21)5-4-6-16(17)26-22-7-8-23-26/h4-8,13-14H,9-12H2,1-3H3
InChIKeyFPAKXXQGRBPJTE-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.35
Rot. Bonds2

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

tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 67116196) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID67116196
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C(=O)c3c(F)cccc3-n3nccn3)CC2C1
InChIInChI=1S/C20H24FN5O3/c1-20(2,3)29-19(28)25-11-13-9-24(10-14(13)12-25)18(27)17-15(21)5-4-6-16(17)26-22-7-8-23-26/h4-8,13-14H,9-12H2,1-3H3
InChIKeyFPAKXXQGRBPJTE-UHFFFAOYSA-N
XLogP2.35
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 67116196) is tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(C(=O)c3c(F)cccc3-n3nccn3)CC2C1.
What is the InChIKey of tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is FPAKXXQGRBPJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-20(2,3)29-19(28)25-11-13-9-24(10-14(13)12-25)18(27)17-15(21)5-4-6-16(17)26-22-7-8-23-26/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 67116196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).