(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C20H23NO8S2 — CID 141433816

IUPAC(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](OS(=O)(=O)Cc2ccccc2)C[C@H]1COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23NO8S2/c22-20(23)21-12-19(29-31(26,27)15-17-9-5-2-6-10-17)11-18(21)13-28-30(24,25)14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,22,23)/t18-,19+/m0/s1
InChIKeyASBASHTWRTZTHA-RBUKOAKNSA-N
MW469.54 g/mol
LogP2.20
Rot. Bonds9

About (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 141433816) has the molecular formula C20H23NO8S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID141433816
Molecular FormulaC20H23NO8S2
Molecular Weight469.54 g/mol
Exact Mass469.09
IUPAC Name(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](OS(=O)(=O)Cc2ccccc2)C[C@H]1COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23NO8S2/c22-20(23)21-12-19(29-31(26,27)15-17-9-5-2-6-10-17)11-18(21)13-28-30(24,25)14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,22,23)/t18-,19+/m0/s1
InChIKeyASBASHTWRTZTHA-RBUKOAKNSA-N
XLogP2.20
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate
CID 178076443
ethyl 2-(benzylsulfonyloxymethyl)cyclopropane-1-carboxylate
CID 156778715
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70895994
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
benzylsulfonyl acetate
CID 18539477
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66870327
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
benzylsulfonyloxymethylphosphonic acid
CID 87100261

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 141433816) is (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](OS(=O)(=O)Cc2ccccc2)C[C@H]1COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ASBASHTWRTZTHA-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23NO8S2/c22-20(23)21-12-19(29-31(26,27)15-17-9-5-2-6-10-17)11-18(21)13-28-30(24,25)14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,22,23)/t18-,19+/m0/s1.
What are the key properties of (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141433816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).