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

C20H20N2O3 — CID 163317338

IUPAC(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCOc1ccccc1-c1cccc(C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)c1
InChIInChI=1S/C20H20N2O3/c1-25-18-8-3-2-7-16(18)13-5-4-6-14(9-13)20(24)22-11-15-10-21-19(23)17(15)12-22/h2-9,15,17H,10-12H2,1H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyXAOSQMADINADCJ-DOTOQJQBSA-N
MW336.39 g/mol
LogP2.18
Rot. Bonds3

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

(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163317338) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163317338
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCOc1ccccc1-c1cccc(C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)c1
InChIInChI=1S/C20H20N2O3/c1-25-18-8-3-2-7-16(18)13-5-4-6-14(9-13)20(24)22-11-15-10-21-19(23)17(15)12-22/h2-9,15,17H,10-12H2,1H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyXAOSQMADINADCJ-DOTOQJQBSA-N
XLogP2.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131945890
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CID 131920038
[4-(2-fluorobenzoyl)piperazin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 134800061
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 155499944
3-(2-methoxyphenyl)benzoic acid
CID 2759547
2-(4-methoxyphenyl)-1-[4-[3-(2-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone
CID 134802866
1-[3-(2-methoxyphenyl)phenyl]-2-methylpropan-1-one
CID 82120149
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 91793401
[3-(2-methoxyphenyl)phenyl]-(3-propylmorpholin-4-yl)methanone
CID 91777127
[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118774871
(3S)-1-[3-(5-chloro-2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-3-carboxamide
CID 125169662

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163317338) is (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is COc1ccccc1-c1cccc(C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)c1.
What is the InChIKey of (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is XAOSQMADINADCJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-18-8-3-2-7-16(18)13-5-4-6-14(9-13)20(24)22-11-15-10-21-19(23)17(15)12-22/h2-9,15,17H,10-12H2,1H3,(H,21,23)/t15-,17+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 336.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163317338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).