3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid

C22H21FN2O3S — CID 67348762

IUPAC3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)C1Cc1nccs1
InChIInChI=1S/C22H21FN2O3S/c23-18-5-1-15(2-6-18)16-3-7-19(8-4-16)28-14-17-9-11-25(22(26)27)20(17)13-21-24-10-12-29-21/h1-8,10,12,17,20H,9,11,13-14H2,(H,26,27)
InChIKeyDBHKQTBIVSZXNA-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.94
Rot. Bonds6

About 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid

3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid (PubChem CID 67348762) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid
PubChem CID67348762
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)C1Cc1nccs1
InChIInChI=1S/C22H21FN2O3S/c23-18-5-1-15(2-6-18)16-3-7-19(8-4-16)28-14-17-9-11-25(22(26)27)20(17)13-21-24-10-12-29-21/h1-8,10,12,17,20H,9,11,13-14H2,(H,26,27)
InChIKeyDBHKQTBIVSZXNA-UHFFFAOYSA-N
XLogP4.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid (CID 67348762) is 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)C1Cc1nccs1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is DBHKQTBIVSZXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c23-18-5-1-15(2-6-18)16-3-7-19(8-4-16)28-14-17-9-11-25(22(26)27)20(17)13-21-24-10-12-29-21/h1-8,10,12,17,20H,9,11,13-14H2,(H,26,27).
What are the key properties of 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid?
3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)phenoxy]methyl]-2-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67348762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).