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

C21H20ClFN2O4 — CID 24982778

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN2O4/c1-13(20(27)24-18-8-7-16(23)10-17(18)22)29-21(28)15-9-19(26)25(12-15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,27)
InChIKeyHCHQPDLVYBXROM-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.40
Rot. Bonds6

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

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 24982778) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID24982778
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN2O4/c1-13(20(27)24-18-8-7-16(23)10-17(18)22)29-21(28)15-9-19(26)25(12-15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,27)
InChIKeyHCHQPDLVYBXROM-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 24982778) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HCHQPDLVYBXROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-13(20(27)24-18-8-7-16(23)10-17(18)22)29-21(28)15-9-19(26)25(12-15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,27).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 418.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 24982778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).