[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C20H18ClFN2O4 — CID 5191970

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H18ClFN2O4/c21-15-6-7-17(16(22)9-15)23-18(25)12-28-20(27)14-8-19(26)24(11-14)10-13-4-2-1-3-5-13/h1-7,9,14H,8,10-12H2,(H,23,25)
InChIKeyRVBWWQGFUCGILO-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.01
Rot. Bonds6

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 5191970) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID5191970
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H18ClFN2O4/c21-15-6-7-17(16(22)9-15)23-18(25)12-28-20(27)14-8-19(26)24(11-14)10-13-4-2-1-3-5-13/h1-7,9,14H,8,10-12H2,(H,23,25)
InChIKeyRVBWWQGFUCGILO-UHFFFAOYSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774664
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[2-(4-iodoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2397418
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3930218
(3S)-1-benzyl-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2372506

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 5191970) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RVBWWQGFUCGILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c21-15-6-7-17(16(22)9-15)23-18(25)12-28-20(27)14-8-19(26)24(11-14)10-13-4-2-1-3-5-13/h1-7,9,14H,8,10-12H2,(H,23,25).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 404.83 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 5191970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).