1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate

C22H31ClN2O6S — CID 67277358

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCCCC3)cc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31ClN2O6S/c1-22(2,3)31-21(27)25-14-16(13-18(25)20(26)30-4)32(28,29)19-9-8-15(12-17(19)23)24-10-6-5-7-11-24/h8-9,12,16,18H,5-7,10-11,13-14H2,1-4H3/t16-,18+/m1/s1
InChIKeyKUTVMGKUBWJWRM-AEFFLSMTSA-N
MW487.02 g/mol
LogP3.65
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 67277358) has the molecular formula C22H31ClN2O6S and a molecular weight of 487.02 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID67277358
Molecular FormulaC22H31ClN2O6S
Molecular Weight487.02 g/mol
Exact Mass486.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCCCC3)cc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31ClN2O6S/c1-22(2,3)31-21(27)25-14-16(13-18(25)20(26)30-4)32(28,29)19-9-8-15(12-17(19)23)24-10-6-5-7-11-24/h8-9,12,16,18H,5-7,10-11,13-14H2,1-4H3/t16-,18+/m1/s1
InChIKeyKUTVMGKUBWJWRM-AEFFLSMTSA-N
XLogP3.65
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
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-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770578
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-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772337
lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 67277833
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344
tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate
CID 70843660
tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75246262
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66772312
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate (CID 67277358) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCCCC3)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-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is KUTVMGKUBWJWRM-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H31ClN2O6S/c1-22(2,3)31-21(27)25-14-16(13-18(25)20(26)30-4)32(28,29)19-9-8-15(12-17(19)23)24-10-6-5-7-11-24/h8-9,12,16,18H,5-7,10-11,13-14H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 487.02 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67277358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).