1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

C17H24N2O2 — CID 97453082

IUPAC1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CN(Cc3ccc(C)cc3)C[C@H]2C1
InChIInChI=1S/C17H24N2O2/c1-13-3-5-14(6-4-13)7-18-8-15-10-19(11-16(15)9-18)17(20)12-21-2/h3-6,15-16H,7-12H2,1-2H3/t15-,16+
InChIKeyDXAAFYJTSVVWQZ-IYBDPMFKSA-N
MW288.39 g/mol
LogP1.53
Rot. Bonds4

About 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 97453082) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID97453082
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CN(Cc3ccc(C)cc3)C[C@H]2C1
InChIInChI=1S/C17H24N2O2/c1-13-3-5-14(6-4-13)7-18-8-15-10-19(11-16(15)9-18)17(20)12-21-2/h3-6,15-16H,7-12H2,1-2H3/t15-,16+
InChIKeyDXAAFYJTSVVWQZ-IYBDPMFKSA-N
XLogP1.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 131656654
2-methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449602
1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 134071370
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
N-methyl-1-[2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
CID 149217353
N-methyl-1-[2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide
CID 158685975
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 97453082) is 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CN(Cc3ccc(C)cc3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is DXAAFYJTSVVWQZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-3-5-14(6-4-13)7-18-8-15-10-19(11-16(15)9-18)17(20)12-21-2/h3-6,15-16H,7-12H2,1-2H3/t15-,16+.
What are the key properties of 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 288.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 97453082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).