methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate

C24H23NO6S2 — CID 102520307

IUPACmethyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO6S2/c1-31-24(26)21-23(33(29,30)19-15-9-4-10-16-19)22(20(25-21)17-11-5-2-6-12-17)32(27,28)18-13-7-3-8-14-18/h2-16,20-23,25H,1H3/t20-,21-,22-,23-/m0/s1
InChIKeyBESINLODQCOZRE-MLCQCVOFSA-N
MW485.58 g/mol
LogP2.56
Rot. Bonds6

About methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate

methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 102520307) has the molecular formula C24H23NO6S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID102520307
Molecular FormulaC24H23NO6S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Namemethyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO6S2/c1-31-24(26)21-23(33(29,30)19-15-9-4-10-16-19)22(20(25-21)17-11-5-2-6-12-17)32(27,28)18-13-7-3-8-14-18/h2-16,20-23,25H,1H3/t20-,21-,22-,23-/m0/s1
InChIKeyBESINLODQCOZRE-MLCQCVOFSA-N
XLogP2.56
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl (4s,5s)-4-(ethenylsulfonyl)-5-phenyl-l-prolinate
CID 44573126
Methyl (4s,5s)-4-(ethenylsulfonyl)-5-(2-fluorophenyl)-l-prolinate
CID 44573181
Methyl (4s,5s)-4-(ethenylsulfonyl)-5-(3-fluorophenyl)-l-prolinate
CID 44573182
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 146167648
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 146167649
methyl (2R,3R,4R,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 101553205
5-(2-Fluorophenyl)-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 19700378
5-(2-Fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 19700407
4-(Benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709500
Tert-butyl 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 53841098
Tert-butyl 5-(2-fluorophenyl)-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 53843505
Tert-butyl 4-(4-chlorophenyl)sulfonyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 53861210

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate (CID 102520307) is methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is BESINLODQCOZRE-MLCQCVOFSA-N. The full InChI is InChI=1S/C24H23NO6S2/c1-31-24(26)21-23(33(29,30)19-15-9-4-10-16-19)22(20(25-21)17-11-5-2-6-12-17)32(27,28)18-13-7-3-8-14-18/h2-16,20-23,25H,1H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 102520307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).