[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

C17H18BrNO5S — CID 88782883

IUPAC[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO5S/c1-10(20)25-14(16(22)11-4-6-12(18)7-5-11)9-15(21)24-17(23)13-3-2-8-19-13/h4-7,13-14,19H,2-3,8-9H2,1H3/t13-,14?/m0/s1
InChIKeyWVBQNMAEVBZKHM-LSLKUGRBSA-N
MW428.30 g/mol
LogP2.49
Rot. Bonds6

About [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88782883) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88782883
Molecular FormulaC17H18BrNO5S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC Name[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO5S/c1-10(20)25-14(16(22)11-4-6-12(18)7-5-11)9-15(21)24-17(23)13-3-2-8-19-13/h4-7,13-14,19H,2-3,8-9H2,1H3/t13-,14?/m0/s1
InChIKeyWVBQNMAEVBZKHM-LSLKUGRBSA-N
XLogP2.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88734276
(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627
(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88734281
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88734316
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
CID 88795787
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
(2R)-N-[1-(4-bromophenyl)ethyl]pyrrolidine-2-carboxamide
CID 103795927
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
N-[2-(4-bromophenyl)sulfanylpropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119322845
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88733649

Frequently Asked Questions

What is the IUPAC name of [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88782883) is [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is WVBQNMAEVBZKHM-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H18BrNO5S/c1-10(20)25-14(16(22)11-4-6-12(18)7-5-11)9-15(21)24-17(23)13-3-2-8-19-13/h4-7,13-14,19H,2-3,8-9H2,1H3/t13-,14?/m0/s1.
What are the key properties of [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 428.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88782883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).