methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate

C16H17ClFNO6S — CID 86646855

IUPACmethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)CC(C)=O
InChIInChI=1S/C16H17ClFNO6S/c1-9(20)5-15(21)19-8-11(7-13(19)16(22)25-2)26(23,24)14-4-3-10(18)6-12(14)17/h3-4,6,11,13H,5,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyABIPMZBACVMARK-YPMHNXCESA-N
MW405.83 g/mol
LogP1.37
Rot. Bonds5

About methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 86646855) has the molecular formula C16H17ClFNO6S and a molecular weight of 405.83 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate
PubChem CID86646855
Molecular FormulaC16H17ClFNO6S
Molecular Weight405.83 g/mol
Exact Mass405.04
IUPAC Namemethyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)CC(C)=O
InChIInChI=1S/C16H17ClFNO6S/c1-9(20)5-15(21)19-8-11(7-13(19)16(22)25-2)26(23,24)14-4-3-10(18)6-12(14)17/h3-4,6,11,13H,5,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyABIPMZBACVMARK-YPMHNXCESA-N
XLogP1.37
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 51.37
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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Related Compounds

(2S,4R)-4-(2-chloro-4-fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 66770675
(2S,4R)-1-tert-butyl 2-methyl 4-(2-chloro-4-fluorophenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771935
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid
CID 66772453
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772611
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
CID 67278594
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid
CID 68495914
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxylic acid
CID 68497646
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 68497778
(2S,4R)-4-(2,4-dichlorophenyl)sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxylic acid
CID 68499133
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 68499493
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxylic acid
CID 68499765
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 68500139

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate (CID 86646855) is methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)CC(C)=O.
What is the InChIKey of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is ABIPMZBACVMARK-YPMHNXCESA-N. The full InChI is InChI=1S/C16H17ClFNO6S/c1-9(20)5-15(21)19-8-11(7-13(19)16(22)25-2)26(23,24)14-4-3-10(18)6-12(14)17/h3-4,6,11,13H,5,7-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86646855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).