tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C24H31NO8S2 — CID 10951504

IUPACtert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO8S2/c1-17-6-10-21(11-7-17)34(27,28)31-16-19-14-20(15-25(19)23(26)32-24(3,4)5)33-35(29,30)22-12-8-18(2)9-13-22/h6-13,19-20H,14-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyMCIYOWPKJANFDO-VQTJNVASSA-N
MW525.65 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 10951504) has the molecular formula C24H31NO8S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID10951504
Molecular FormulaC24H31NO8S2
Molecular Weight525.65 g/mol
Exact Mass525.15
IUPAC Nametert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO8S2/c1-17-6-10-21(11-7-17)34(27,28)31-16-19-14-20(15-25(19)23(26)32-24(3,4)5)33-35(29,30)22-12-8-18(2)9-13-22/h6-13,19-20H,14-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyMCIYOWPKJANFDO-VQTJNVASSA-N
XLogP3.79
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
3-Isopropyl-5-(4-toluenesulfonyloxymethyl)oxazolidin-2-one
CID 195162
4-(Toluene-4-sulfonyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 13425771
tert-Butyl (2S)-2-(((4-methylbenzene-1-sulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
CID 11783214
Toluene-4-sulfonic acid 3-isopropyl-2-oxo-oxazolidin-5-ylmethyl ester
CID 557631
1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-(((4-methylphenyl)sulfonyl)oxy)-1,2-pyrrolidinedicarboxylate
CID 13425772
((S)-3-(Tert-butoxycarbonyl)-2,2-dimethyloxazolidin-4-YL)methyl 4-methylbenzenesulfonate
CID 10786336
(S)-2-(Toluene-4-sulfonyloxymethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 10960094
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(tosyloxy)pyrrolidine-2-carboxylic acid
CID 13457880
(2S, 4R)-1-(4-toluenesulfonyl)-2-(p-toluenesulfonyl-oxymethyl)-4-(4-toluenesulfonyloxy)-pyrrolidine
CID 15629271
(2R)-N-benzyloxycarbonyl-2-(p-toluenesulfonyloxymethyl)pyrrolidine
CID 23625846
1,1-Dimethylethyl (2R,5R)-2-methyl-5-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-piperidinecarboxylate
CID 58332751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 10951504) is tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is MCIYOWPKJANFDO-VQTJNVASSA-N. The full InChI is InChI=1S/C24H31NO8S2/c1-17-6-10-21(11-7-17)34(27,28)31-16-19-14-20(15-25(19)23(26)32-24(3,4)5)33-35(29,30)22-12-8-18(2)9-13-22/h6-13,19-20H,14-16H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).