2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C19H27N3O3 — CID 154131371

IUPAC2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCc1c(CN2CC3CN(C(=O)O)CC3C2)cccc1N1CCOCC1
InChIInChI=1S/C19H27N3O3/c1-14-15(3-2-4-18(14)21-5-7-25-8-6-21)9-20-10-16-12-22(19(23)24)13-17(16)11-20/h2-4,16-17H,5-13H2,1H3,(H,23,24)
InChIKeyHEDDQVPMDDBBMR-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.87
Rot. Bonds3

About 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154131371) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154131371
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCc1c(CN2CC3CN(C(=O)O)CC3C2)cccc1N1CCOCC1
InChIInChI=1S/C19H27N3O3/c1-14-15(3-2-4-18(14)21-5-7-25-8-6-21)9-20-10-16-12-22(19(23)24)13-17(16)11-20/h2-4,16-17H,5-13H2,1H3,(H,23,24)
InChIKeyHEDDQVPMDDBBMR-UHFFFAOYSA-N
XLogP1.87
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154235560
(2,5-dioxopyrrolidin-1-yl) 2-[[2-methyl-3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 121339066
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
[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 161040237
(4-methylpyrazol-1-yl)-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 157335876
2-[4-(hydroxymethyl)-1-[(2-morpholin-4-ylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 167884756
2-methyl-3-morpholin-4-ylbenzoate
CID 7148425
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 1439327
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86566728
2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
CID 142749275
4-[2-[[3-(5-methyl-1,2-oxazol-3-yl)azetidin-1-yl]methyl]phenyl]morpholine
CID 166290301

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154131371) is 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is Cc1c(CN2CC3CN(C(=O)O)CC3C2)cccc1N1CCOCC1.
What is the InChIKey of 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is HEDDQVPMDDBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-15(3-2-4-18(14)21-5-7-25-8-6-21)9-20-10-16-12-22(19(23)24)13-17(16)11-20/h2-4,16-17H,5-13H2,1H3,(H,23,24).
What are the key properties of 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154131371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).