1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate

C17H21ClFNO4S — CID 67278594

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21ClFNO4S/c1-17(2,3)24-16(22)20-9-11(8-13(20)15(21)23-4)25-14-6-5-10(19)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
InChIKeyZUPZGYCITNRJGS-YPMHNXCESA-N
MW389.88 g/mol
LogP4.12
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 67278594) has the molecular formula C17H21ClFNO4S and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID67278594
Molecular FormulaC17H21ClFNO4S
Molecular Weight389.88 g/mol
Exact Mass389.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21ClFNO4S/c1-17(2,3)24-16(22)20-9-11(8-13(20)15(21)23-4)25-14-6-5-10(19)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
InChIKeyZUPZGYCITNRJGS-YPMHNXCESA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68502502
1-Acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68759005
1-O-tert-butyl 2-O-methyl 4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 77232390
(2S,4R)-methyl 4-(2-chloro-4-fluorophenylsulfonyl)-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate
CID 86646855
(2S,4R)-Methyl 4-(2-chloro-4-fluorophenylsulfonyl)-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate
CID 86646870
methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanoyl)pyrrolidine-2-carboxylate
CID 87142960
Methyl 1-[4-(2-chloro-4-fluorophenyl)sulfonyl-3-oxobutanoyl]pyrrolidine-2-carboxylate
CID 87142961
1-[4-(2-Chloro-4-fluorophenyl)sulfonyl-3-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 87143045
Methyl 4-(2-chloro-4-fluorophenyl)sulfonyl-1-(3-oxobutanethioyl)pyrrolidine-2-carboxylate
CID 87335486

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate (CID 67278594) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ZUPZGYCITNRJGS-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21ClFNO4S/c1-17(2,3)24-16(22)20-9-11(8-13(20)15(21)23-4)25-14-6-5-10(19)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 389.88 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67278594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).