2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid

C12H17N3O3S — CID 66390543

IUPAC2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
SMILESNCCc1nc(C(=O)N2CCC(CC(=O)O)C2)cs1
InChIInChI=1S/C12H17N3O3S/c13-3-1-10-14-9(7-19-10)12(18)15-4-2-8(6-15)5-11(16)17/h7-8H,1-6,13H2,(H,16,17)
InChIKeyRQBDVOIHTTUKPS-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.58
Rot. Bonds5

About 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid

2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid (PubChem CID 66390543) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
PubChem CID66390543
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
SMILESNCCc1nc(C(=O)N2CCC(CC(=O)O)C2)cs1
InChIInChI=1S/C12H17N3O3S/c13-3-1-10-14-9(7-19-10)12(18)15-4-2-8(6-15)5-11(16)17/h7-8H,1-6,13H2,(H,16,17)
InChIKeyRQBDVOIHTTUKPS-UHFFFAOYSA-N
XLogP0.58
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid
CID 66389927
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390979
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120616228
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid
CID 66388408
[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea
CID 66388331
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 120632496
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390633
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid (CID 66390543) is 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid is NCCc1nc(C(=O)N2CCC(CC(=O)O)C2)cs1.
What is the InChIKey of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is RQBDVOIHTTUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-3-1-10-14-9(7-19-10)12(18)15-4-2-8(6-15)5-11(16)17/h7-8H,1-6,13H2,(H,16,17).
What are the key properties of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 66390543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).