3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H24N2O5S — CID 79559362

IUPAC3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C13H24N2O5S/c1-5-13(10(16)17)6-7-15(9-13)11(18)14-8-12(2,3)21(4,19)20/h5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyRQIOKFYZSYIFKX-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.71
Rot. Bonds5

About 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 79559362) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID79559362
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C13H24N2O5S/c1-5-13(10(16)17)6-7-15(9-13)11(18)14-8-12(2,3)21(4,19)20/h5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyRQIOKFYZSYIFKX-UHFFFAOYSA-N
XLogP0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 106279301
1-[(2-ethoxy-2-methylpropyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 114943511
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(3-methylpentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106330455
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
1-[2-(cyclopropylamino)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55164602
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149281
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147259
N-(2-methyl-2-methylsulfonylpropyl)piperidine-1-carboxamide
CID 115675126
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 79559362) is 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCC(C)(C)S(C)(=O)=O)C1.
What is the InChIKey of 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RQIOKFYZSYIFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-5-13(10(16)17)6-7-15(9-13)11(18)14-8-12(2,3)21(4,19)20/h5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79559362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).