[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate

C13H13BrN2O4 — CID 2412660

IUPAC[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCC(=O)N1)Nc1ccccc1Br
InChIInChI=1S/C13H13BrN2O4/c14-8-3-1-2-4-9(8)15-12(18)7-20-13(19)10-5-6-11(17)16-10/h1-4,10H,5-7H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyHLWVOTUEYNPSJS-JTQLQIEISA-N
MW341.16 g/mol
LogP1.21
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 2412660) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID2412660
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCC(=O)N1)Nc1ccccc1Br
InChIInChI=1S/C13H13BrN2O4/c14-8-3-1-2-4-9(8)15-12(18)7-20-13(19)10-5-6-11(17)16-10/h1-4,10H,5-7H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyHLWVOTUEYNPSJS-JTQLQIEISA-N
XLogP1.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 2412660) is [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCC(=O)N1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HLWVOTUEYNPSJS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13BrN2O4/c14-8-3-1-2-4-9(8)15-12(18)7-20-13(19)10-5-6-11(17)16-10/h1-4,10H,5-7H2,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 341.16 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 2412660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).