tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C18H24F2N2O2 — CID 23526728

IUPACtert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(Cc3ccc(F)cc3F)CC2C1
InChIInChI=1S/C18H24F2N2O2/c1-18(2,3)24-17(23)22-10-13-8-21(9-14(13)11-22)7-12-4-5-15(19)6-16(12)20/h4-6,13-14H,7-11H2,1-3H3
InChIKeyGBKMVOPWFWEFTB-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.26
Rot. Bonds2

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

tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 23526728) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID23526728
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(Cc3ccc(F)cc3F)CC2C1
InChIInChI=1S/C18H24F2N2O2/c1-18(2,3)24-17(23)22-10-13-8-21(9-14(13)11-22)7-12-4-5-15(19)6-16(12)20/h4-6,13-14H,7-11H2,1-3H3
InChIKeyGBKMVOPWFWEFTB-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 110876241
Tert-butyl 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 4171147
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90467446
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507514
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl (2R)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 91987669
tert-butyl (2R)-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 101437315
Tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 134960982
tert-butyl (2R)-2-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
CID 139048918
tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 23526728) is tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(Cc3ccc(F)cc3F)CC2C1.
What is the InChIKey of tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is GBKMVOPWFWEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-18(2,3)24-17(23)22-10-13-8-21(9-14(13)11-22)7-12-4-5-15(19)6-16(12)20/h4-6,13-14H,7-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 23526728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).