2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

C18H18F3N3O5 — CID 175393537

IUPAC2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCOCC1CC(NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C(=O)O
InChIInChI=1S/C18H18F3N3O5/c1-28-9-13-6-12(8-24(13)17(26)27)23-15(25)16-22-7-14(29-16)10-3-2-4-11(5-10)18(19,20)21/h2-5,7,12-13H,6,8-9H2,1H3,(H,23,25)(H,26,27)
InChIKeyNHCFUMWXEQAASC-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.86
Rot. Bonds5

About 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 175393537) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID175393537
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCOCC1CC(NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C(=O)O
InChIInChI=1S/C18H18F3N3O5/c1-28-9-13-6-12(8-24(13)17(26)27)23-15(25)16-22-7-14(29-16)10-3-2-4-11(5-10)18(19,20)21/h2-5,7,12-13H,6,8-9H2,1H3,(H,23,25)(H,26,27)
InChIKeyNHCFUMWXEQAASC-UHFFFAOYSA-N
XLogP2.86
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 175393537) is 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is COCC1CC(NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C(=O)O.
What is the InChIKey of 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is NHCFUMWXEQAASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-28-9-13-6-12(8-24(13)17(26)27)23-15(25)16-22-7-14(29-16)10-3-2-4-11(5-10)18(19,20)21/h2-5,7,12-13H,6,8-9H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 413.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175393537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).