1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate

C17H21Cl2NO6S — CID 66770578

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(Cl)c2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21Cl2NO6S/c1-17(2,3)26-16(22)20-9-10(8-12(20)15(21)25-4)27(23,24)13-7-5-6-11(18)14(13)19/h5-7,10,12H,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyIFDLZLIMBFGNNA-PWSUYJOCSA-N
MW438.33 g/mol
LogP3.32
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 66770578) has the molecular formula C17H21Cl2NO6S and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID66770578
Molecular FormulaC17H21Cl2NO6S
Molecular Weight438.33 g/mol
Exact Mass437.05
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(Cl)c2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21Cl2NO6S/c1-17(2,3)26-16(22)20-9-10(8-12(20)15(21)25-4)27(23,24)13-7-5-6-11(18)14(13)19/h5-7,10,12H,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyIFDLZLIMBFGNNA-PWSUYJOCSA-N
XLogP3.32
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 67277358
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772337
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate (CID 66770578) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(Cl)c2Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is IFDLZLIMBFGNNA-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H21Cl2NO6S/c1-17(2,3)26-16(22)20-9-10(8-12(20)15(21)25-4)27(23,24)13-7-5-6-11(18)14(13)19/h5-7,10,12H,8-9H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 438.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66770578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).