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

C13H24N2O5S — CID 120529104

IUPAC1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(NS(C)(=O)=O)C(C)(C)C)C1
InChIInChI=1S/C13H24N2O5S/c1-12(2,3)9(14-21(5,19)20)10(16)15-7-6-13(4,8-15)11(17)18/h9,14H,6-8H2,1-5H3,(H,17,18)
InChIKeyGXUYOHZHYIOYLE-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.27
Rot. Bonds4

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

1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529104) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529104
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(NS(C)(=O)=O)C(C)(C)C)C1
InChIInChI=1S/C13H24N2O5S/c1-12(2,3)9(14-21(5,19)20)10(16)15-7-6-13(4,8-15)11(17)18/h9,14H,6-8H2,1-5H3,(H,17,18)
InChIKeyGXUYOHZHYIOYLE-UHFFFAOYSA-N
XLogP0.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]piperidine-4-carboxylic acid
CID 120528076
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
1-[2-(methanesulfonamido)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149485
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118775
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146734
1-[2-(3,3-dimethylbutanoylamino)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257255
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
1-(2-amino-4-methylpentanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144084
1-(2-ethoxypropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529104) is 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(NS(C)(=O)=O)C(C)(C)C)C1.
What is the InChIKey of 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GXUYOHZHYIOYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-12(2,3)9(14-21(5,19)20)10(16)15-7-6-13(4,8-15)11(17)18/h9,14H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).