(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one

C20H21NO3 — CID 141443345

IUPAC(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one
SMILESCOc1ccccc1CC(=O)C1C(=O)NC[C@H]1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-24-18-10-6-5-9-15(18)12-17(22)19-16(13-21-20(19)23)11-14-7-3-2-4-8-14/h2-10,16,19H,11-13H2,1H3,(H,21,23)/t16-,19?/m1/s1
InChIKeyNDJSJRYOQQAFTQ-VTBWFHPJSA-N
MW323.39 g/mol
LogP2.41
Rot. Bonds6

About (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one

(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one (PubChem CID 141443345) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one
PubChem CID141443345
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one
SMILESCOc1ccccc1CC(=O)C1C(=O)NC[C@H]1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-24-18-10-6-5-9-15(18)12-17(22)19-16(13-21-20(19)23)11-14-7-3-2-4-8-14/h2-10,16,19H,11-13H2,1H3,(H,21,23)/t16-,19?/m1/s1
InChIKeyNDJSJRYOQQAFTQ-VTBWFHPJSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-2-(2-methoxyphenyl)ethanone
CID 61079535
4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one
CID 141260225
(2S)-4-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 70543840
N-(azetidin-3-yl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 66188008
[2-(2-methoxyphenyl)acetyl] 2-(2-methylphenyl)acetate
CID 57251946
2-[(2-methoxyphenyl)methyl]-5-oxomorpholine-3-carboxylic acid
CID 115062361
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
3-[(2-methoxyphenyl)methyl]piperidin-2-one
CID 104679153
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062
1-(2-methoxyphenyl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583565
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one (CID 141443345) is (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one is COc1ccccc1CC(=O)C1C(=O)NC[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one?
The InChIKey is NDJSJRYOQQAFTQ-VTBWFHPJSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-18-10-6-5-9-15(18)12-17(22)19-16(13-21-20(19)23)11-14-7-3-2-4-8-14/h2-10,16,19H,11-13H2,1H3,(H,21,23)/t16-,19?/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one?
(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one has a molecular weight of 323.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one is sourced from PubChem (CID 141443345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).