(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C16H23NO6S — CID 122636162

IUPAC(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCO[C@H]1CN(C(=O)O)[C@](COS(C)(=O)=O)(Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C16H23NO6S/c1-12-14(22-2)10-17(15(18)19)16(12,11-23-24(3,20)21)9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,19)/t12-,14+,16+/m1/s1
InChIKeyJAXLNFVTRGUDKB-INWMFGNUSA-N
MW357.43 g/mol
LogP1.59
Rot. Bonds6

About (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 122636162) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID122636162
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCO[C@H]1CN(C(=O)O)[C@](COS(C)(=O)=O)(Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C16H23NO6S/c1-12-14(22-2)10-17(15(18)19)16(12,11-23-24(3,20)21)9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,19)/t12-,14+,16+/m1/s1
InChIKeyJAXLNFVTRGUDKB-INWMFGNUSA-N
XLogP1.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 122636162) is (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CO[C@H]1CN(C(=O)O)[C@](COS(C)(=O)=O)(Cc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JAXLNFVTRGUDKB-INWMFGNUSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-12-14(22-2)10-17(15(18)19)16(12,11-23-24(3,20)21)9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,19)/t12-,14+,16+/m1/s1.
What are the key properties of (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122636162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).