2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C20H29N3O3 — CID 137342298

IUPAC2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(CN2CC3CNCC3(CO)C2)cc1)N1CCCC1
InChIInChI=1S/C20H29N3O3/c24-15-20-13-21-9-17(20)11-22(14-20)10-16-3-5-18(6-4-16)26-12-19(25)23-7-1-2-8-23/h3-6,17,21,24H,1-2,7-15H2
InChIKeyGDQWEVGURCMKKS-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.70
Rot. Bonds6

About 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 137342298) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID137342298
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(CN2CC3CNCC3(CO)C2)cc1)N1CCCC1
InChIInChI=1S/C20H29N3O3/c24-15-20-13-21-9-17(20)11-22(14-20)10-16-3-5-18(6-4-16)26-12-19(25)23-7-1-2-8-23/h3-6,17,21,24H,1-2,7-15H2
InChIKeyGDQWEVGURCMKKS-UHFFFAOYSA-N
XLogP0.70
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130335
2-[4-[[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130334
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 131909615
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 134710392
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 137342298) is 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(CN2CC3CNCC3(CO)C2)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is GDQWEVGURCMKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-15-20-13-21-9-17(20)11-22(14-20)10-16-3-5-18(6-4-16)26-12-19(25)23-7-1-2-8-23/h3-6,17,21,24H,1-2,7-15H2.
What are the key properties of 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 359.47 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 137342298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).