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

C9H11N3O3S — CID 168661364

IUPAC2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNCC1CC(=O)N(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C9H11N3O3S/c10-2-5-1-7(13)12(3-5)9-11-6(4-16-9)8(14)15/h4-5H,1-3,10H2,(H,14,15)
InChIKeyLLOKFFMAIUXIBP-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.15
Rot. Bonds3

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

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 168661364) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID168661364
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNCC1CC(=O)N(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C9H11N3O3S/c10-2-5-1-7(13)12(3-5)9-11-6(4-16-9)8(14)15/h4-5H,1-3,10H2,(H,14,15)
InChIKeyLLOKFFMAIUXIBP-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-4-carboxylic acid
CID 168664222
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168661425
ethyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 168662155
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168660752
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 130700102
2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 141183833
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
ethyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662123
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 168661364) is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is NCC1CC(=O)N(c2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LLOKFFMAIUXIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c10-2-5-1-7(13)12(3-5)9-11-6(4-16-9)8(14)15/h4-5H,1-3,10H2,(H,14,15).
What are the key properties of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-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-4-carboxylic acid is sourced from PubChem (CID 168661364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).