2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

C9H11N3O3S — CID 168661425

IUPAC2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESNCC1CC(=O)N(c2ncc(C(=O)O)s2)C1
InChIInChI=1S/C9H11N3O3S/c10-2-5-1-7(13)12(4-5)9-11-3-6(16-9)8(14)15/h3,5H,1-2,4,10H2,(H,14,15)
InChIKeyZEQJJLPHPXBTSA-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.15
Rot. Bonds3

About 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 168661425) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID168661425
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESNCC1CC(=O)N(c2ncc(C(=O)O)s2)C1
InChIInChI=1S/C9H11N3O3S/c10-2-5-1-7(13)12(4-5)9-11-3-6(16-9)8(14)15/h3,5H,1-2,4,10H2,(H,14,15)
InChIKeyZEQJJLPHPXBTSA-UHFFFAOYSA-N
XLogP0.15
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168664283
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 168661364
[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
CID 168661430
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
CID 168661089
ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168711235
2-[4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 71208660
S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669022
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168660752
2-(3-ethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752952
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
4-(aminomethyl)-1-(5,6-diaminopyrimidin-4-yl)pyrrolidin-2-one
CID 168661037

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 168661425) is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is NCC1CC(=O)N(c2ncc(C(=O)O)s2)C1.
What is the InChIKey of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZEQJJLPHPXBTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c10-2-5-1-7(13)12(4-5)9-11-3-6(16-9)8(14)15/h3,5H,1-2,4,10H2,(H,14,15).
What are the key properties of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 168661425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).