[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone

C16H22N2O2 — CID 136582462

IUPAC[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1
InChIInChI=1S/C16H22N2O2/c1-3-20-14-6-4-5-12(9-14)16(19)18-10-13-7-8-17(2)15(13)11-18/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyGHPGVNBKTATADQ-DZGCQCFKSA-N
MW274.36 g/mol
LogP1.86
Rot. Bonds3

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

[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone (PubChem CID 136582462) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone
PubChem CID136582462
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1
InChIInChI=1S/C16H22N2O2/c1-3-20-14-6-4-5-12(9-14)16(19)18-10-13-7-8-17(2)15(13)11-18/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyGHPGVNBKTATADQ-DZGCQCFKSA-N
XLogP1.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 77090776
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
CID 70753353
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
1-(3-ethoxybenzoyl)piperidine-3-carbohydrazide
CID 54793893
(3-ethoxyphenyl)-[3-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 136540847

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone (CID 136582462) is [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone is CCOc1cccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1.
What is the InChIKey of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is GHPGVNBKTATADQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-20-14-6-4-5-12(9-14)16(19)18-10-13-7-8-17(2)15(13)11-18/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone?
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 136582462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).