tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C20H22F3N3O2 — CID 155231270

IUPACtert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(c3cc(C(F)(F)F)cn4cncc34)=C[C@H]2C1
InChIInChI=1S/C20H22F3N3O2/c1-19(2,3)28-18(27)25-8-13-4-12(5-14(13)9-25)16-6-15(20(21,22)23)10-26-11-24-7-17(16)26/h4,6-7,10-11,13-14H,5,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyDNRQDWLUPKPBBI-UONOGXRCSA-N
MW393.41 g/mol
LogP4.62
Rot. Bonds1

About tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 155231270) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID155231270
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(c3cc(C(F)(F)F)cn4cncc34)=C[C@H]2C1
InChIInChI=1S/C20H22F3N3O2/c1-19(2,3)28-18(27)25-8-13-4-12(5-14(13)9-25)16-6-15(20(21,22)23)10-26-11-24-7-17(16)26/h4,6-7,10-11,13-14H,5,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyDNRQDWLUPKPBBI-UONOGXRCSA-N
XLogP4.62
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

1-[(3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 138559827
tert-butyl 5-(6-chloroimidazo[1,5-a]pyridin-8-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 154696890
tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 138376500
tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90062406
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
CID 91175906
tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
CID 146967305
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90411278

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 155231270) is tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(c3cc(C(F)(F)F)cn4cncc34)=C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is DNRQDWLUPKPBBI-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-19(2,3)28-18(27)25-8-13-4-12(5-14(13)9-25)16-6-15(20(21,22)23)10-26-11-24-7-17(16)26/h4,6-7,10-11,13-14H,5,8-9H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-8-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 155231270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).