ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C13H17F3N2O3S — CID 140768055

IUPACethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1N1CCC[C@H]1COC
InChIInChI=1S/C13H17F3N2O3S/c1-3-21-11(19)9-10(22-12(17-9)13(14,15)16)18-6-4-5-8(18)7-20-2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyQAUXPABXWPTSTG-QMMMGPOBSA-N
MW338.35 g/mol
LogP2.95
Rot. Bonds5

About ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 140768055) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID140768055
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Nameethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1N1CCC[C@H]1COC
InChIInChI=1S/C13H17F3N2O3S/c1-3-21-11(19)9-10(22-12(17-9)13(14,15)16)18-6-4-5-8(18)7-20-2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyQAUXPABXWPTSTG-QMMMGPOBSA-N
XLogP2.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US10752598, Example 14
CID 126482862
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413
5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482316
5-[2-(Methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482318
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482411
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662
Ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135324244
Ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate
CID 135324456
ethyl 5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 140768046
ethyl 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 140768047
Ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552761

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 140768055) is ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1N1CCC[C@H]1COC.
What is the InChIKey of ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QAUXPABXWPTSTG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-3-21-11(19)9-10(22-12(17-9)13(14,15)16)18-6-4-5-8(18)7-20-2/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 338.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 140768055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).