1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid

C16H17ClFNO6S — CID 87143045

IUPAC1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)CC(=O)N1CCCC1C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFNO6S/c1-9(26(24,25)14-5-4-10(18)7-11(14)17)13(20)8-15(21)19-6-2-3-12(19)16(22)23/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,22,23)
InChIKeyRLCZOKUNOJABOV-UHFFFAOYSA-N
MW405.83 g/mol
LogP1.68
Rot. Bonds6

About 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid

1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 87143045) has the molecular formula C16H17ClFNO6S and a molecular weight of 405.83 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID87143045
Molecular FormulaC16H17ClFNO6S
Molecular Weight405.83 g/mol
Exact Mass405.04
IUPAC Name1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)CC(=O)N1CCCC1C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFNO6S/c1-9(26(24,25)14-5-4-10(18)7-11(14)17)13(20)8-15(21)19-6-2-3-12(19)16(22)23/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,22,23)
InChIKeyRLCZOKUNOJABOV-UHFFFAOYSA-N
XLogP1.68
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 87143045) is 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid is CC(C(=O)CC(=O)N1CCCC1C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RLCZOKUNOJABOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO6S/c1-9(26(24,25)14-5-4-10(18)7-11(14)17)13(20)8-15(21)19-6-2-3-12(19)16(22)23/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,22,23).
What are the key properties of 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid?
1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 405.83 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87143045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).