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

C17H18FNO5S — CID 88733967

IUPAC[3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1cccc(F)c1
InChIInChI=1S/C17H18FNO5S/c1-10(20)25-14(16(22)11-4-2-5-12(18)8-11)9-15(21)24-17(23)13-6-3-7-19-13/h2,4-5,8,13-14,19H,3,6-7,9H2,1H3/t13-,14?/m0/s1
InChIKeyHCRFABSJGMGXHF-LSLKUGRBSA-N
MW367.40 g/mol
LogP1.87
Rot. Bonds6

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

[3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88733967) has the molecular formula C17H18FNO5S and a molecular weight of 367.40 g/mol. Its IUPAC name is [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88733967
Molecular FormulaC17H18FNO5S
Molecular Weight367.40 g/mol
Exact Mass367.09
IUPAC Name[3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1cccc(F)c1
InChIInChI=1S/C17H18FNO5S/c1-10(20)25-14(16(22)11-4-2-5-12(18)8-11)9-15(21)24-17(23)13-6-3-7-19-13/h2,4-5,8,13-14,19H,3,6-7,9H2,1H3/t13-,14?/m0/s1
InChIKeyHCRFABSJGMGXHF-LSLKUGRBSA-N
XLogP1.87
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88733967) is [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1cccc(F)c1.
What is the InChIKey of [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is HCRFABSJGMGXHF-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H18FNO5S/c1-10(20)25-14(16(22)11-4-2-5-12(18)8-11)9-15(21)24-17(23)13-6-3-7-19-13/h2,4-5,8,13-14,19H,3,6-7,9H2,1H3/t13-,14?/m0/s1.
What are the key properties of [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88733967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).