4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid

C13H23N3O3S — CID 106326432

IUPAC4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)NCCN2CCSCC2)CC1C(=O)O
InChIInChI=1S/C13H23N3O3S/c1-10-8-16(9-11(10)12(17)18)13(19)14-2-3-15-4-6-20-7-5-15/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyGRUVRQOWSJFYNJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.40
Rot. Bonds4

About 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 106326432) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID106326432
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)NCCN2CCSCC2)CC1C(=O)O
InChIInChI=1S/C13H23N3O3S/c1-10-8-16(9-11(10)12(17)18)13(19)14-2-3-15-4-6-20-7-5-15/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyGRUVRQOWSJFYNJ-UHFFFAOYSA-N
XLogP0.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106431633
(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114188108
(3S,4S)-1-(thian-4-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121999685
(3S,4S)-1-(2-tert-butylsulfanylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122000383
(3S,4S)-1-(thian-4-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002070
(3S,4S)-1-(3-methylsulfanylpropylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002827
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3S,4S)-1-(thian-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122005101
(3S,4S)-1-(1,4-dithian-2-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122005831
(3S,4S)-1-(2-methylsulfanylpropylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007579
(3S,4S)-1-[3-(2-methylpropylsulfanyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007947
(3S,4S)-1-[2-(2-methylpropylsulfanyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007960

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 106326432) is 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)NCCN2CCSCC2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GRUVRQOWSJFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10-8-16(9-11(10)12(17)18)13(19)14-2-3-15-4-6-20-7-5-15/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106326432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).