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

C18H20FNO5S — CID 88734473

IUPAC[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H20FNO5S/c1-10(17(23)25-18(24)14-7-4-8-20-14)16(26-11(2)21)15(22)12-5-3-6-13(19)9-12/h3,5-6,9-10,14,16,20H,4,7-8H2,1-2H3/t10?,14-,16?/m0/s1
InChIKeyPYRBLGJYYUHRIM-BHKPVTDMSA-N
MW381.43 g/mol
LogP2.11
Rot. Bonds6

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

[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734473) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734473
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H20FNO5S/c1-10(17(23)25-18(24)14-7-4-8-20-14)16(26-11(2)21)15(22)12-5-3-6-13(19)9-12/h3,5-6,9-10,14,16,20H,4,7-8H2,1-2H3/t10?,14-,16?/m0/s1
InChIKeyPYRBLGJYYUHRIM-BHKPVTDMSA-N
XLogP2.11
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.11
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)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734473) is [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(C(=O)c1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is PYRBLGJYYUHRIM-BHKPVTDMSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-10(17(23)25-18(24)14-7-4-8-20-14)16(26-11(2)21)15(22)12-5-3-6-13(19)9-12/h3,5-6,9-10,14,16,20H,4,7-8H2,1-2H3/t10?,14-,16?/m0/s1.
What are the key properties of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.11, 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)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).