(3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one

C20H20FNO3 — CID 163695982

IUPAC(3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccccc1N1CC[C@@](C)(C(=O)Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H20FNO3/c1-20(18(23)13-14-7-9-15(21)10-8-14)11-12-22(19(20)24)16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3/t20-/m0/s1
InChIKeyJWZMWQOZZLXWMZ-FQEVSTJZSA-N
MW341.38 g/mol
LogP3.39
Rot. Bonds5

About (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one

(3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 163695982) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID163695982
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name(3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccccc1N1CC[C@@](C)(C(=O)Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H20FNO3/c1-20(18(23)13-14-7-9-15(21)10-8-14)11-12-22(19(20)24)16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3/t20-/m0/s1
InChIKeyJWZMWQOZZLXWMZ-FQEVSTJZSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one (CID 163695982) is (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one is COc1ccccc1N1CC[C@@](C)(C(=O)Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is JWZMWQOZZLXWMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-20(18(23)13-14-7-9-15(21)10-8-14)11-12-22(19(20)24)16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
(3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 341.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-fluorophenyl)acetyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 163695982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).