3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

C17H20N2O3S — CID 138004136

IUPAC3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(Cc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C17H20N2O3S/c1-22-12-17(16(20)21)7-8-19(11-17)10-15-18-9-14(23-15)13-5-3-2-4-6-13/h2-6,9H,7-8,10-12H2,1H3,(H,20,21)
InChIKeyCAYHBEPIJKCTKM-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.73
Rot. Bonds6

About 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 138004136) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID138004136
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(Cc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C17H20N2O3S/c1-22-12-17(16(20)21)7-8-19(11-17)10-15-18-9-14(23-15)13-5-3-2-4-6-13/h2-6,9H,7-8,10-12H2,1H3,(H,20,21)
InChIKeyCAYHBEPIJKCTKM-UHFFFAOYSA-N
XLogP2.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 138004136) is 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is COCC1(C(=O)O)CCN(Cc2ncc(-c3ccccc3)s2)C1.
What is the InChIKey of 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CAYHBEPIJKCTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-12-17(16(20)21)7-8-19(11-17)10-15-18-9-14(23-15)13-5-3-2-4-6-13/h2-6,9H,7-8,10-12H2,1H3,(H,20,21).
What are the key properties of 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138004136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).