ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C12H17N3O3S — CID 168659314

IUPACethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC(CN)CC2=O)nc1C
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)10-7(2)14-12(19-10)15-6-8(5-13)4-9(15)16/h8H,3-6,13H2,1-2H3
InChIKeyJESPAGQLIJCUNB-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.94
Rot. Bonds4

About ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168659314) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID168659314
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC(CN)CC2=O)nc1C
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)10-7(2)14-12(19-10)15-6-8(5-13)4-9(15)16/h8H,3-6,13H2,1-2H3
InChIKeyJESPAGQLIJCUNB-UHFFFAOYSA-N
XLogP0.94
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
N,N,4-trimethyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 168681555
ethyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 168662155
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-1,3-thiazole-4-carboxylate
CID 168699278
1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662706
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168661425
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
ethyl 2-[(4R)-4-benzyl-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73213190
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 168661364
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168659751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 168659314) is ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC(CN)CC2=O)nc1C.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JESPAGQLIJCUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-18-11(17)10-7(2)14-12(19-10)15-6-8(5-13)4-9(15)16/h8H,3-6,13H2,1-2H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168659314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).