ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate

C17H19FN2O2S — CID 90261133

IUPACethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2sc(C)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O2S/c1-3-22-17(21)20-9-8-13(10-20)16-15(19-11(2)23-16)12-4-6-14(18)7-5-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyREKQYZUCRMDDBS-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.20
Rot. Bonds3

About ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate

ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 90261133) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID90261133
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Nameethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2sc(C)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O2S/c1-3-22-17(21)20-9-8-13(10-20)16-15(19-11(2)23-16)12-4-6-14(18)7-5-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyREKQYZUCRMDDBS-UHFFFAOYSA-N
XLogP4.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 29435932
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 35256982
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
ethyl 4-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidine-1-carboxylate
CID 56917298
ethyl 4-(5-fluoro-2-benzofuran-1-yl)piperidine-1-carboxylate
CID 57173709
ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15602828
5-cyclohexyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 82106632
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate (CID 90261133) is ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(c2sc(C)nc2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is REKQYZUCRMDDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-3-22-17(21)20-9-8-13(10-20)16-15(19-11(2)23-16)12-4-6-14(18)7-5-12/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate?
ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90261133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).