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

C20H22FN5O3 — CID 67116197

IUPACtert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(C(=O)c3c(F)cccc3-n3nccn3)CC2C1
InChIInChI=1S/C20H22FN5O3/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/h4-9,14H,10-12H2,1-3H3
InChIKeyGUDBYGTYBRRAKH-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.61
Rot. Bonds2

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

tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 67116197) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID67116197
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(C(=O)c3c(F)cccc3-n3nccn3)CC2C1
InChIInChI=1S/C20H22FN5O3/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/h4-9,14H,10-12H2,1-3H3
InChIKeyGUDBYGTYBRRAKH-UHFFFAOYSA-N
XLogP2.61
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-3-carbonitrile
CID 145996375
US9586962, Example 252
CID 77283343
US11059828, Example 252
CID 77458335
(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 67086532
Tert-butyl 8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086534
(1S,6R)-tert-butyl 8-(3-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086535
(1S)-6-tert-butyl-8-[2-fluoro-6-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 67086930
Tert-butyl 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086931
(1S,6R)-tert-Butyl 8-(2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67086932
(2-Fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)(hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methanone
CID 67116173
2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 67116174
5-(2-Fluoro-6-[1,2,3]triazol-2-yl-benzoyl)-hexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester
CID 67116196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 67116197) is tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(C(=O)c3c(F)cccc3-n3nccn3)CC2C1.
What is the InChIKey of tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is GUDBYGTYBRRAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/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/h4-9,14H,10-12H2,1-3H3.
What are the key properties of tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 67116197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).