(4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C13H23N3O3S — CID 79315750

IUPAC(4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCN1CCCC1CN(C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O3S/c1-3-15-6-4-5-10(15)7-14(2)13(19)16-9-20-8-11(16)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyCJJJWVKWFRWFOL-DTIOYNMSSA-N
MW301.41 g/mol
LogP0.98
Rot. Bonds4

About (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79315750) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID79315750
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCN1CCCC1CN(C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O3S/c1-3-15-6-4-5-10(15)7-14(2)13(19)16-9-20-8-11(16)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyCJJJWVKWFRWFOL-DTIOYNMSSA-N
XLogP0.98
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 113248160
1-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79314977
(4R)-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61198921
(4R)-3-[cyclobutyl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104873601
(4R)-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61204589
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439
3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79378331
3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54969155
(4R)-3-[cyclobutylmethyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107400171
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453
(4R)-3-[methyl(2-methylsulfonylethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79864242
(4R)-3-[cyclohexyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189978

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 79315750) is (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCN1CCCC1CN(C)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CJJJWVKWFRWFOL-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-15-6-4-5-10(15)7-14(2)13(19)16-9-20-8-11(16)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79315750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).