3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid

C12H21FN2O5S — CID 120529504

IUPAC3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H21FN2O5S/c1-11(2,3)8(14-21(4,19)20)9(16)15-6-5-12(13,7-15)10(17)18/h8,14H,5-7H2,1-4H3,(H,17,18)
InChIKeyKETNACLOFWRYBR-UHFFFAOYSA-N
MW324.37 g/mol
LogP-0.02
Rot. Bonds4

About 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529504) has the molecular formula C12H21FN2O5S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120529504
Molecular FormulaC12H21FN2O5S
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H21FN2O5S/c1-11(2,3)8(14-21(4,19)20)9(16)15-6-5-12(13,7-15)10(17)18/h8,14H,5-7H2,1-4H3,(H,17,18)
InChIKeyKETNACLOFWRYBR-UHFFFAOYSA-N
XLogP-0.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid (CID 120529504) is 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid is CC(C)(C)C(NS(C)(=O)=O)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KETNACLOFWRYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O5S/c1-11(2,3)8(14-21(4,19)20)9(16)15-6-5-12(13,7-15)10(17)18/h8,14H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).