5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

C21H20N2O4 — CID 50882284

IUPAC5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2nc3cc(N4CC(C(=O)O)CC4=O)ccc3o2)cc1
InChIInChI=1S/C21H20N2O4/c1-12(2)13-3-5-14(6-4-13)20-22-17-10-16(7-8-18(17)27-20)23-11-15(21(25)26)9-19(23)24/h3-8,10,12,15H,9,11H2,1-2H3,(H,25,26)
InChIKeyUUYWVQAOEGXPRE-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.06
Rot. Bonds4

About 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 50882284) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID50882284
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2nc3cc(N4CC(C(=O)O)CC4=O)ccc3o2)cc1
InChIInChI=1S/C21H20N2O4/c1-12(2)13-3-5-14(6-4-13)20-22-17-10-16(7-8-18(17)27-20)23-11-15(21(25)26)9-19(23)24/h3-8,10,12,15H,9,11H2,1-2H3,(H,25,26)
InChIKeyUUYWVQAOEGXPRE-UHFFFAOYSA-N
XLogP4.06
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
(3R)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671672
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671673
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362100
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879768

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 50882284) is 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is CC(C)c1ccc(-c2nc3cc(N4CC(C(=O)O)CC4=O)ccc3o2)cc1.
What is the InChIKey of 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is UUYWVQAOEGXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12(2)13-3-5-14(6-4-13)20-22-17-10-16(7-8-18(17)27-20)23-11-15(21(25)26)9-19(23)24/h3-8,10,12,15H,9,11H2,1-2H3,(H,25,26).
What are the key properties of 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50882284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).