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

C22H34N4O4S — CID 155777516

IUPACtert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)CC2C1
InChIInChI=1S/C22H34N4O4S/c1-22(2,3)30-21(27)25-15-17-13-24(14-18(17)16-25)20-7-5-19(6-8-20)23-9-11-26(12-10-23)31(4,28)29/h5-8,17-18H,9-16H2,1-4H3
InChIKeyYCMBFUIMTFMVEI-UHFFFAOYSA-N
MW450.61 g/mol
LogP2.07
Rot. Bonds3

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

tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155777516) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155777516
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Nametert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)CC2C1
InChIInChI=1S/C22H34N4O4S/c1-22(2,3)30-21(27)25-15-17-13-24(14-18(17)16-25)20-7-5-19(6-8-20)23-9-11-26(12-10-23)31(4,28)29/h5-8,17-18H,9-16H2,1-4H3
InChIKeyYCMBFUIMTFMVEI-UHFFFAOYSA-N
XLogP2.07
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 2-[7-[(2-methylpropan-2-yl)oxy]-9-oxofluoren-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 57439873
(3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158780138
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155777516) is tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)CC2C1.
What is the InChIKey of tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is YCMBFUIMTFMVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-22(2,3)30-21(27)25-15-17-13-24(14-18(17)16-25)20-7-5-19(6-8-20)23-9-11-26(12-10-23)31(4,28)29/h5-8,17-18H,9-16H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 450.61 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155777516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).