tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

C21H24F3N3O4 — CID 162363593

IUPACtert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24F3N3O4/c1-12-8-15(11-27(12)19(29)31-20(2,3)4)26-17(28)18-25-10-16(30-18)13-6-5-7-14(9-13)21(22,23)24/h5-7,9-10,12,15H,8,11H2,1-4H3,(H,26,28)/t12-,15-/m1/s1
InChIKeyHDBGCBILQFJVCB-IUODEOHRSA-N
MW439.43 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 162363593) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID162363593
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Nametert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24F3N3O4/c1-12-8-15(11-27(12)19(29)31-20(2,3)4)26-17(28)18-25-10-16(30-18)13-6-5-7-14(9-13)21(22,23)24/h5-7,9-10,12,15H,8,11H2,1-4H3,(H,26,28)/t12-,15-/m1/s1
InChIKeyHDBGCBILQFJVCB-IUODEOHRSA-N
XLogP4.49
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 162363593) is tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HDBGCBILQFJVCB-IUODEOHRSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-12-8-15(11-27(12)19(29)31-20(2,3)4)26-17(28)18-25-10-16(30-18)13-6-5-7-14(9-13)21(22,23)24/h5-7,9-10,12,15H,8,11H2,1-4H3,(H,26,28)/t12-,15-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162363593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).