(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

C11H15F2N3O4S — CID 146108071

IUPAC(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ncc(S(=O)(=O)N2CC(F)(F)C[C@@H]2C(=O)O)[nH]1
InChIInChI=1S/C11H15F2N3O4S/c1-6(2)9-14-4-8(15-9)21(19,20)16-5-11(12,13)3-7(16)10(17)18/h4,6-7H,3,5H2,1-2H3,(H,14,15)(H,17,18)/t7-/m1/s1
InChIKeyUUWFNJLHEXEZKQ-SSDOTTSWSA-N
MW323.32 g/mol
LogP1.02
Rot. Bonds4

About (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 146108071) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID146108071
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC Name(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ncc(S(=O)(=O)N2CC(F)(F)C[C@@H]2C(=O)O)[nH]1
InChIInChI=1S/C11H15F2N3O4S/c1-6(2)9-14-4-8(15-9)21(19,20)16-5-11(12,13)3-7(16)10(17)18/h4,6-7H,3,5H2,1-2H3,(H,14,15)(H,17,18)/t7-/m1/s1
InChIKeyUUWFNJLHEXEZKQ-SSDOTTSWSA-N
XLogP1.02
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 146108071) is (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is CC(C)c1ncc(S(=O)(=O)N2CC(F)(F)C[C@@H]2C(=O)O)[nH]1.
What is the InChIKey of (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UUWFNJLHEXEZKQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c1-6(2)9-14-4-8(15-9)21(19,20)16-5-11(12,13)3-7(16)10(17)18/h4,6-7H,3,5H2,1-2H3,(H,14,15)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
(2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146108071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).