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

C16H22N2O2 — CID 70753353

IUPAC1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCOc3ccccc3)C[C@H]21
InChIInChI=1S/C16H22N2O2/c1-17-9-7-13-11-18(12-15(13)17)16(19)8-10-20-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1
InChIKeyWHRAGDUHHOPJTE-DZGCQCFKSA-N
MW274.36 g/mol
LogP1.62
Rot. Bonds4

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

1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one (PubChem CID 70753353) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
PubChem CID70753353
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCOc3ccccc3)C[C@H]21
InChIInChI=1S/C16H22N2O2/c1-17-9-7-13-11-18(12-15(13)17)16(19)8-10-20-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1
InChIKeyWHRAGDUHHOPJTE-DZGCQCFKSA-N
XLogP1.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 124831614
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
1-(4-amino-3-ethylpiperidin-1-yl)-3-phenoxypropan-1-one
CID 81458301
1-[3-(diethylamino)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110441101
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 91764252

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one (CID 70753353) is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one is CN1CC[C@H]2CN(C(=O)CCOc3ccccc3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one?
The InChIKey is WHRAGDUHHOPJTE-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17-9-7-13-11-18(12-15(13)17)16(19)8-10-20-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one?
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 70753353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).