methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate

C16H17ClFNO6S — CID 87142961

IUPACmethyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CC(=O)CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFNO6S/c1-25-16(22)13-3-2-6-19(13)15(21)8-11(20)9-26(23,24)14-5-4-10(18)7-12(14)17/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyFZUWTIJMAOXQIK-UHFFFAOYSA-N
MW405.83 g/mol
LogP1.38
Rot. Bonds6

About methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate

methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate (PubChem CID 87142961) has the molecular formula C16H17ClFNO6S and a molecular weight of 405.83 g/mol. Its IUPAC name is methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate
PubChem CID87142961
Molecular FormulaC16H17ClFNO6S
Molecular Weight405.83 g/mol
Exact Mass405.04
IUPAC Namemethyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CC(=O)CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFNO6S/c1-25-16(22)13-3-2-6-19(13)15(21)8-11(20)9-26(23,24)14-5-4-10(18)7-12(14)17/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyFZUWTIJMAOXQIK-UHFFFAOYSA-N
XLogP1.38
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate (CID 87142961) is methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CC(=O)CS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FZUWTIJMAOXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO6S/c1-25-16(22)13-3-2-6-19(13)15(21)8-11(20)9-26(23,24)14-5-4-10(18)7-12(14)17/h4-5,7,13H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate?
methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87142961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).