ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C13H18N2O4S — CID 116698217

IUPACethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCC(C(C)O)C2)cs1
InChIInChI=1S/C13H18N2O4S/c1-3-19-13(18)11-14-10(7-20-11)12(17)15-5-4-9(6-15)8(2)16/h7-9,16H,3-6H2,1-2H3
InChIKeyKLQXQNFFFSAIFM-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.16
Rot. Bonds4

About ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 116698217) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID116698217
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCC(C(C)O)C2)cs1
InChIInChI=1S/C13H18N2O4S/c1-3-19-13(18)11-14-10(7-20-11)12(17)15-5-4-9(6-15)8(2)16/h7-9,16H,3-6H2,1-2H3
InChIKeyKLQXQNFFFSAIFM-UHFFFAOYSA-N
XLogP1.16
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698125
ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 112628264
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 114412289
ethyl 4-(3,3-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698059
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 104893030
ethyl 4-(3-methoxy-3-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 107394173
ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698086
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 116698217) is ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CCC(C(C)O)C2)cs1.
What is the InChIKey of ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is KLQXQNFFFSAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-19-13(18)11-14-10(7-20-11)12(17)15-5-4-9(6-15)8(2)16/h7-9,16H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116698217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).