methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate

C15H17FN2O3S — CID 75471029

IUPACmethyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(Cc2cnc(-c3ccc(C)o3)s2)C1
InChIInChI=1S/C15H17FN2O3S/c1-10-3-4-12(21-10)13-17-7-11(22-13)8-18-6-5-15(16,9-18)14(19)20-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyLKEBZOCACLLRRT-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.80
Rot. Bonds4

About methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate

methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 75471029) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
PubChem CID75471029
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Namemethyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(Cc2cnc(-c3ccc(C)o3)s2)C1
InChIInChI=1S/C15H17FN2O3S/c1-10-3-4-12(21-10)13-17-7-11(22-13)8-18-6-5-15(16,9-18)14(19)20-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyLKEBZOCACLLRRT-UHFFFAOYSA-N
XLogP2.80
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (CID 75471029) is methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(Cc2cnc(-c3ccc(C)o3)s2)C1.
What is the InChIKey of methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is LKEBZOCACLLRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-10-3-4-12(21-10)13-17-7-11(22-13)8-18-6-5-15(16,9-18)14(19)20-2/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 75471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).