2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C23H28F3N3O3 — CID 166756555

IUPAC2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2nc(-c3ccc(CCC4CC4)c(C(F)(F)F)c3)no2)CCCN1C(=O)O
InChIInChI=1S/C23H28F3N3O3/c1-21(2,3)22(11-4-12-29(22)20(30)31)19-27-18(28-32-19)16-10-9-15(8-7-14-5-6-14)17(13-16)23(24,25)26/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,30,31)
InChIKeyQUTWMODOLGQVMO-UHFFFAOYSA-N
MW451.49 g/mol
LogP6.11
Rot. Bonds5

About 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 166756555) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID166756555
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2nc(-c3ccc(CCC4CC4)c(C(F)(F)F)c3)no2)CCCN1C(=O)O
InChIInChI=1S/C23H28F3N3O3/c1-21(2,3)22(11-4-12-29(22)20(30)31)19-27-18(28-32-19)16-10-9-15(8-7-14-5-6-14)17(13-16)23(24,25)26/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,30,31)
InChIKeyQUTWMODOLGQVMO-UHFFFAOYSA-N
XLogP6.11
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121257024
2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256914
2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353241
3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763496
5-(2-cyclopropylethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 162262506
1-[2-[4-[5-(1-ethyl-5-propan-2-yloxypyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylic acid
CID 54754679
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 155353204
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 155353144
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256854
4-[3-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-hydroxyphenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 137250435
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
CID 146380657

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 166756555) is 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1(c2nc(-c3ccc(CCC4CC4)c(C(F)(F)F)c3)no2)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is QUTWMODOLGQVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-21(2,3)22(11-4-12-29(22)20(30)31)19-27-18(28-32-19)16-10-9-15(8-7-14-5-6-14)17(13-16)23(24,25)26/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,30,31).
What are the key properties of 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166756555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).