(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

C12H13F2NO4S — CID 118007929

IUPAC(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13F2NO4S/c1-12(11(16)17)6-9(14)7-15(12)20(18,19)10-4-2-8(13)3-5-10/h2-5,9H,6-7H2,1H3,(H,16,17)/t9-,12-/m1/s1
InChIKeyPHZAPBNEMKQWNC-BXKDBHETSA-N
MW305.30 g/mol
LogP1.40
Rot. Bonds3

About (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 118007929) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID118007929
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13F2NO4S/c1-12(11(16)17)6-9(14)7-15(12)20(18,19)10-4-2-8(13)3-5-10/h2-5,9H,6-7H2,1H3,(H,16,17)/t9-,12-/m1/s1
InChIKeyPHZAPBNEMKQWNC-BXKDBHETSA-N
XLogP1.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (CID 118007929) is (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is C[C@]1(C(=O)O)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PHZAPBNEMKQWNC-BXKDBHETSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-12(11(16)17)6-9(14)7-15(12)20(18,19)10-4-2-8(13)3-5-10/h2-5,9H,6-7H2,1H3,(H,16,17)/t9-,12-/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118007929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).