(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C21H22N2O3 — CID 146039073

IUPAC(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(C(=O)Cc3ccccc3OCc3ccccc3)C[C@H]2N1
InChIInChI=1S/C21H22N2O3/c24-20-10-17-12-23(13-18(17)22-20)21(25)11-16-8-4-5-9-19(16)26-14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyDLMAPANQBUUBFA-ZWKOTPCHSA-N
MW350.42 g/mol
LogP2.15
Rot. Bonds5

About (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 146039073) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID146039073
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(C(=O)Cc3ccccc3OCc3ccccc3)C[C@H]2N1
InChIInChI=1S/C21H22N2O3/c24-20-10-17-12-23(13-18(17)22-20)21(25)11-16-8-4-5-9-19(16)26-14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyDLMAPANQBUUBFA-ZWKOTPCHSA-N
XLogP2.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 157011084
1-(4-cyclohexylpiperazin-1-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 18456376
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 138381944
(3aS,6aS)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154570959
(6R,11S)-11-hydroxy-8-[2-(2-phenylmethoxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 165419324
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
2-(2-phenylmethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 18456201
1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 67660598
2-methyl-1-[2-(2-phenylmethoxyphenyl)acetyl]azetidine-2-carboxylic acid
CID 70557001
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
2-[4-[2-(2-phenylmethoxyphenyl)acetyl]morpholin-3-yl]acetic acid
CID 56915525

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 146039073) is (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(C(=O)Cc3ccccc3OCc3ccccc3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is DLMAPANQBUUBFA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-10-17-12-23(13-18(17)22-20)21(25)11-16-8-4-5-9-19(16)26-14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 146039073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).