(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione

C16H17NO5 — CID 139260105

IUPAC(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(C(=O)C(C(C)=O)[C@H]2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C16H17NO5/c1-9(18)14(12-8-13(19)17(2)16(12)21)15(20)10-4-6-11(22-3)7-5-10/h4-7,12,14H,8H2,1-3H3/t12-,14?/m1/s1
InChIKeyFBEMODHTPQLEIP-PUODRLBUSA-N
MW303.31 g/mol
LogP1.09
Rot. Bonds5

About (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione

(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 139260105) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID139260105
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(C(=O)C(C(C)=O)[C@H]2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C16H17NO5/c1-9(18)14(12-8-13(19)17(2)16(12)21)15(20)10-4-6-11(22-3)7-5-10/h4-7,12,14H,8H2,1-3H3/t12-,14?/m1/s1
InChIKeyFBEMODHTPQLEIP-PUODRLBUSA-N
XLogP1.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxybenzoyl)-1-methylpyrrolidine-2,5-dione
CID 13167574
S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate
CID 101452678
dimethyl 2-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 125471780
methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
CID 139260088
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 71614351
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43227288
(4-methoxyphenyl)-(1-propan-2-ylaziridin-2-yl)methanone
CID 11830946
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
2-(4-hydroxypiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 60680419
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione (CID 139260105) is (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione is COc1ccc(C(=O)C(C(C)=O)[C@H]2CC(=O)N(C)C2=O)cc1.
What is the InChIKey of (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is FBEMODHTPQLEIP-PUODRLBUSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9(18)14(12-8-13(19)17(2)16(12)21)15(20)10-4-6-11(22-3)7-5-10/h4-7,12,14H,8H2,1-3H3/t12-,14?/m1/s1.
What are the key properties of (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione?
(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 303.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 139260105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).