ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate

C13H20N2O3S — CID 112628264

IUPACethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCC(C(C)O)C2)cs1
InChIInChI=1S/C13H20N2O3S/c1-3-18-13(17)12-14-11(8-19-12)7-15-5-4-10(6-15)9(2)16/h8-10,16H,3-7H2,1-2H3
InChIKeyISLKFDIZSMQKRV-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.52
Rot. Bonds5

About ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate (PubChem CID 112628264) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate
PubChem CID112628264
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCC(C(C)O)C2)cs1
InChIInChI=1S/C13H20N2O3S/c1-3-18-13(17)12-14-11(8-19-12)7-15-5-4-10(6-15)9(2)16/h8-10,16H,3-7H2,1-2H3
InChIKeyISLKFDIZSMQKRV-UHFFFAOYSA-N
XLogP1.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 112628440
1-[1-[(2-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 110020463
ethyl 4-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-1,3-thiazole-2-carboxylate
CID 102935993
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
1-[1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]ethanol
CID 115966903
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 167795930
4-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 103535120
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 64598386
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
CID 62275614
ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
CID 66235057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate (CID 112628264) is ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN2CCC(C(C)O)C2)cs1.
What is the InChIKey of ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ISLKFDIZSMQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-18-13(17)12-14-11(8-19-12)7-15-5-4-10(6-15)9(2)16/h8-10,16H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.52, 5 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)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 112628264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).