2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C21H30N4O4S — CID 154123145

IUPAC2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCS(=O)(=O)N1CC2(CCN(c3ccccc3CN3CC4CN(C(=O)O)CC4C3)C2)C1
InChIInChI=1S/C21H30N4O4S/c1-30(28,29)25-14-21(15-25)6-7-23(13-21)19-5-3-2-4-16(19)8-22-9-17-11-24(20(26)27)12-18(17)10-22/h2-5,17-18H,6-15H2,1H3,(H,26,27)
InChIKeyUZGHEPVDGPTPRW-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.20
Rot. Bonds4

About 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154123145) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154123145
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCS(=O)(=O)N1CC2(CCN(c3ccccc3CN3CC4CN(C(=O)O)CC4C3)C2)C1
InChIInChI=1S/C21H30N4O4S/c1-30(28,29)25-14-21(15-25)6-7-23(13-21)19-5-3-2-4-16(19)8-22-9-17-11-24(20(26)27)12-18(17)10-22/h2-5,17-18H,6-15H2,1H3,(H,26,27)
InChIKeyUZGHEPVDGPTPRW-UHFFFAOYSA-N
XLogP1.20
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154123145) is 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is CS(=O)(=O)N1CC2(CCN(c3ccccc3CN3CC4CN(C(=O)O)CC4C3)C2)C1.
What is the InChIKey of 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is UZGHEPVDGPTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-30(28,29)25-14-21(15-25)6-7-23(13-21)19-5-3-2-4-16(19)8-22-9-17-11-24(20(26)27)12-18(17)10-22/h2-5,17-18H,6-15H2,1H3,(H,26,27).
What are the key properties of 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 434.56 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154123145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).