(2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C12H13F2NO5S — CID 126645896

IUPAC(2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1C[C@H](c2cc(F)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C12H13F2NO5S/c1-21(18,19)20-8-5-11(15(6-8)12(16)17)9-4-7(13)2-3-10(9)14/h2-4,8,11H,5-6H2,1H3,(H,16,17)/t8-,11-/m1/s1
InChIKeyLSZZCQDZNGSPRN-LDYMZIIASA-N
MW321.30 g/mol
LogP1.73
Rot. Bonds3

About (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

(2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 126645896) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID126645896
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name(2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1C[C@H](c2cc(F)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C12H13F2NO5S/c1-21(18,19)20-8-5-11(15(6-8)12(16)17)9-4-7(13)2-3-10(9)14/h2-4,8,11H,5-6H2,1H3,(H,16,17)/t8-,11-/m1/s1
InChIKeyLSZZCQDZNGSPRN-LDYMZIIASA-N
XLogP1.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 126645896) is (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CS(=O)(=O)O[C@@H]1C[C@H](c2cc(F)ccc2F)N(C(=O)O)C1.
What is the InChIKey of (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is LSZZCQDZNGSPRN-LDYMZIIASA-N. The full InChI is InChI=1S/C12H13F2NO5S/c1-21(18,19)20-8-5-11(15(6-8)12(16)17)9-4-7(13)2-3-10(9)14/h2-4,8,11H,5-6H2,1H3,(H,16,17)/t8-,11-/m1/s1.
What are the key properties of (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2,5-difluorophenyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126645896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).