1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C17H18ClNO5S — CID 23337515

IUPAC1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO5S/c1-10(20)25-14(16(22)11-4-6-12(18)7-5-11)9-15(21)19-8-2-3-13(19)17(23)24/h4-7,13-14H,2-3,8-9H2,1H3,(H,23,24)
InChIKeyMGSQIJKBYOYTMF-UHFFFAOYSA-N
MW383.85 g/mol
LogP2.64
Rot. Bonds6

About 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337515) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337515
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO5S/c1-10(20)25-14(16(22)11-4-6-12(18)7-5-11)9-15(21)19-8-2-3-13(19)17(23)24/h4-7,13-14H,2-3,8-9H2,1H3,(H,23,24)
InChIKeyMGSQIJKBYOYTMF-UHFFFAOYSA-N
XLogP2.64
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 23337515) is 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MGSQIJKBYOYTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-10(20)25-14(16(22)11-4-6-12(18)7-5-11)9-15(21)19-8-2-3-13(19)17(23)24/h4-7,13-14H,2-3,8-9H2,1H3,(H,23,24).
What are the key properties of 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.85 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetylsulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).