2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

C13H22N2O3S — CID 83070550

IUPAC2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCSCC1C
InChIInChI=1S/C13H22N2O3S/c1-3-13(11(16)17)5-4-6-15(13)12(18)14-7-8-19-9-10(14)2/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyNBWHVDZXKXSUDX-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.87
Rot. Bonds2

About 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83070550) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID83070550
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCSCC1C
InChIInChI=1S/C13H22N2O3S/c1-3-13(11(16)17)5-4-6-15(13)12(18)14-7-8-19-9-10(14)2/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyNBWHVDZXKXSUDX-UHFFFAOYSA-N
XLogP1.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83070679
1-(2-methylpyrrolidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978272
2-ethyl-1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 83071062
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-(1-aminocyclopropanecarbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070879
2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 83145192
2-ethyl-1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 83075872
2-ethyl-1-(4-ethylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 83070533
1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444811
1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83063858
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
1-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83071100

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 83070550) is 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N1CCSCC1C.
What is the InChIKey of 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NBWHVDZXKXSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-13(11(16)17)5-4-6-15(13)12(18)14-7-8-19-9-10(14)2/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-methylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).