[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C18H16BrNO4S — CID 2113605

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)s1
InChIInChI=1S/C18H16BrNO4S/c19-16-7-6-15(25-16)14(21)11-24-18(23)13-8-17(22)20(10-13)9-12-4-2-1-3-5-12/h1-7,13H,8-11H2/t13-/m0/s1
InChIKeyJUCJXOQQBGQPTJ-ZDUSSCGKSA-N
MW422.30 g/mol
LogP3.29
Rot. Bonds6

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 2113605) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID2113605
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)s1
InChIInChI=1S/C18H16BrNO4S/c19-16-7-6-15(25-16)14(21)11-24-18(23)13-8-17(22)20(10-13)9-12-4-2-1-3-5-12/h1-7,13H,8-11H2/t13-/m0/s1
InChIKeyJUCJXOQQBGQPTJ-ZDUSSCGKSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 11837820
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2081357
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2125935
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[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-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 84601874
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 2113605) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JUCJXOQQBGQPTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c19-16-7-6-15(25-16)14(21)11-24-18(23)13-8-17(22)20(10-13)9-12-4-2-1-3-5-12/h1-7,13H,8-11H2/t13-/m0/s1.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 422.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2113605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).