1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

C12H17N3O4S — CID 66391047

IUPAC1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2csc(CCN)n2)C1
InChIInChI=1S/C12H17N3O4S/c1-19-7-4-9(12(17)18)15(5-7)11(16)8-6-20-10(14-8)2-3-13/h6-7,9H,2-5,13H2,1H3,(H,17,18)
InChIKeyUGHUGLJIEOIYCD-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.04
Rot. Bonds5

About 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 66391047) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID66391047
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2csc(CCN)n2)C1
InChIInChI=1S/C12H17N3O4S/c1-19-7-4-9(12(17)18)15(5-7)11(16)8-6-20-10(14-8)2-3-13/h6-7,9H,2-5,13H2,1H3,(H,17,18)
InChIKeyUGHUGLJIEOIYCD-UHFFFAOYSA-N
XLogP-0.04
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65199852
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66378244
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone;hydrochloride
CID 120625314
3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 66388983
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2,6-dimethylazepan-1-yl)methanone;hydrochloride
CID 120634134
1-(7-chloroquinoline-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534359
(4R)-3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 66376704
4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 120534347
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
CID 124515136
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120624999
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 66391047) is 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2csc(CCN)n2)C1.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is UGHUGLJIEOIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-7-4-9(12(17)18)15(5-7)11(16)8-6-20-10(14-8)2-3-13/h6-7,9H,2-5,13H2,1H3,(H,17,18).
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66391047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).