triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate

C25H29NO10S2 — CID 71518455

IUPACtriethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate
SMILESCCOC(=O)[C@@H]1NC(C(=O)OCC)(C(=O)OCC)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29NO10S2/c1-4-34-22(27)19-20(37(30,31)17-13-9-7-10-14-17)21(38(32,33)18-15-11-8-12-16-18)25(26-19,23(28)35-5-2)24(29)36-6-3/h7-16,19-21,26H,4-6H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyYSRHVBLGCYNZBG-NJYVYQBISA-N
MW567.64 g/mol
LogP1.07
Rot. Bonds10

About triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate

triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate (PubChem CID 71518455) has the molecular formula C25H29NO10S2 and a molecular weight of 567.64 g/mol. Its IUPAC name is triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate
PubChem CID71518455
Molecular FormulaC25H29NO10S2
Molecular Weight567.64 g/mol
Exact Mass567.12
IUPAC Nametriethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate
SMILESCCOC(=O)[C@@H]1NC(C(=O)OCC)(C(=O)OCC)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29NO10S2/c1-4-34-22(27)19-20(37(30,31)17-13-9-7-10-14-17)21(38(32,33)18-15-11-8-12-16-18)25(26-19,23(28)35-5-2)24(29)36-6-3/h7-16,19-21,26H,4-6H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyYSRHVBLGCYNZBG-NJYVYQBISA-N
XLogP1.07
TPSA159.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124857484
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383
ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate
CID 56697993

Frequently Asked Questions

What is the IUPAC name of triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate?
The IUPAC name of triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate (CID 71518455) is triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate.
What is the SMILES notation for triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate?
The canonical SMILES for triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate is CCOC(=O)[C@@H]1NC(C(=O)OCC)(C(=O)OCC)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate?
The InChIKey is YSRHVBLGCYNZBG-NJYVYQBISA-N. The full InChI is InChI=1S/C25H29NO10S2/c1-4-34-22(27)19-20(37(30,31)17-13-9-7-10-14-17)21(38(32,33)18-15-11-8-12-16-18)25(26-19,23(28)35-5-2)24(29)36-6-3/h7-16,19-21,26H,4-6H2,1-3H3/t19-,20-,21+/m1/s1.
What are the key properties of triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate?
triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate has a molecular weight of 567.64 g/mol, XLogP of 1.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate is sourced from PubChem (CID 71518455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).