(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one

C19H18FNO3 — CID 130404548

IUPAC(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccccc1N1CC[C@@](C)(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H18FNO3/c1-19(17(22)13-7-9-14(20)10-8-13)11-12-21(18(19)23)15-5-3-4-6-16(15)24-2/h3-10H,11-12H2,1-2H3/t19-/m0/s1
InChIKeyYLBAPZSGBILVSL-IBGZPJMESA-N
MW327.36 g/mol
LogP3.46
Rot. Bonds4

About (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one

(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 130404548) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID130404548
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccccc1N1CC[C@@](C)(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H18FNO3/c1-19(17(22)13-7-9-14(20)10-8-13)11-12-21(18(19)23)15-5-3-4-6-16(15)24-2/h3-10H,11-12H2,1-2H3/t19-/m0/s1
InChIKeyYLBAPZSGBILVSL-IBGZPJMESA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.46
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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Related Compounds

3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404550
(3S)-3-(4-methoxybenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404559
1-(2-methoxyphenyl)-3-methyl-3-(naphthalene-2-carbonyl)pyrrolidin-2-one
CID 130404557
(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
CID 130415390
(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one
CID 130404538
1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one
CID 130404571
10-(2-methoxyphenyl)-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64956352
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one
CID 135291043
(3S)-3-[anilino(phenyl)methyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404541
4-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(2-methoxyphenyl)piperazin-2-one
CID 96576520
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one (CID 130404548) is (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one is COc1ccccc1N1CC[C@@](C)(C(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is YLBAPZSGBILVSL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FNO3/c1-19(17(22)13-7-9-14(20)10-8-13)11-12-21(18(19)23)15-5-3-4-6-16(15)24-2/h3-10H,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one?
(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 327.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 130404548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).