(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione

C18H23NO4 — CID 90883366

IUPAC(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
SMILESCOc1cccc(CN2C(=O)C(C(C)=O)C(=O)[C@@H]2CC(C)C)c1
InChIInChI=1S/C18H23NO4/c1-11(2)8-15-17(21)16(12(3)20)18(22)19(15)10-13-6-5-7-14(9-13)23-4/h5-7,9,11,15-16H,8,10H2,1-4H3/t15-,16?/m0/s1
InChIKeyYXCUIFSKBLVBSS-VYRBHSGPSA-N
MW317.38 g/mol
LogP2.23
Rot. Bonds6

About (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione

(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione (PubChem CID 90883366) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
PubChem CID90883366
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
SMILESCOc1cccc(CN2C(=O)C(C(C)=O)C(=O)[C@@H]2CC(C)C)c1
InChIInChI=1S/C18H23NO4/c1-11(2)8-15-17(21)16(12(3)20)18(22)19(15)10-13-6-5-7-14(9-13)23-4/h5-7,9,11,15-16H,8,10H2,1-4H3/t15-,16?/m0/s1
InChIKeyYXCUIFSKBLVBSS-VYRBHSGPSA-N
XLogP2.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-6-[(1S)-1-hydroxyethyl]-1-[(3-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 95735484
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
N-(4-methoxyphenyl)-2-[(4R)-1-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 41001956
3-[(3-methoxyphenyl)methyl]-2-oxo-N-propan-2-yl-1,3-diazinane-4-carboxamide
CID 18338856
(5R)-5-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 97133125
N-(4-methoxyphenyl)-2-[(4S)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetamide
CID 41001950
4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]azetidin-2-one
CID 10924467
(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 57242076
7-[(3-methoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226503
2-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799670
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929

Frequently Asked Questions

What is the IUPAC name of (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
The IUPAC name of (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione (CID 90883366) is (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione is COc1cccc(CN2C(=O)C(C(C)=O)C(=O)[C@@H]2CC(C)C)c1.
What is the InChIKey of (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
The InChIKey is YXCUIFSKBLVBSS-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)8-15-17(21)16(12(3)20)18(22)19(15)10-13-6-5-7-14(9-13)23-4/h5-7,9,11,15-16H,8,10H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione has a molecular weight of 317.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 90883366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).