[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C21H21FN2O4 — CID 35774664

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1
InChIInChI=1S/C21H21FN2O4/c1-14-6-8-15(9-7-14)11-24-12-16(10-20(24)26)21(27)28-13-19(25)23-18-5-3-2-4-17(18)22/h2-9,16H,10-13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyMMYODLSGIKWCGP-INIZCTEOSA-N
MW384.41 g/mol
LogP2.66
Rot. Bonds6

About [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 35774664) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID35774664
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1
InChIInChI=1S/C21H21FN2O4/c1-14-6-8-15(9-7-14)11-24-12-16(10-20(24)26)21(27)28-13-19(25)23-18-5-3-2-4-17(18)22/h2-9,16H,10-13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyMMYODLSGIKWCGP-INIZCTEOSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 41200771
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774539
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7729115

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 35774664) is [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MMYODLSGIKWCGP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-14-6-8-15(9-7-14)11-24-12-16(10-20(24)26)21(27)28-13-19(25)23-18-5-3-2-4-17(18)22/h2-9,16H,10-13H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 35774664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).