[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H21FN2O4 — CID 3606911

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C21H21FN2O4/c1-14-7-8-17(10-18(14)22)23-19(25)13-28-21(27)16-9-20(26)24(12-16)11-15-5-3-2-4-6-15/h2-8,10,16H,9,11-13H2,1H3,(H,23,25)
InChIKeyPULBBWMJGZSPTN-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.66
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 3606911) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID3606911
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C21H21FN2O4/c1-14-7-8-17(10-18(14)22)23-19(25)13-28-21(27)16-9-20(26)24(12-16)11-15-5-3-2-4-6-15/h2-8,10,16H,9,11-13H2,1H3,(H,23,25)
InChIKeyPULBBWMJGZSPTN-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 3606911) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PULBBWMJGZSPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-14-7-8-17(10-18(14)22)23-19(25)13-28-21(27)16-9-20(26)24(12-16)11-15-5-3-2-4-6-15/h2-8,10,16H,9,11-13H2,1H3,(H,23,25).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-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-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3606911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).