tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate

C23H27F3N4O5 — CID 162363658

IUPACtert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O5/c1-12-9-14(11-30(12)21(32)35-22(2,3)4)27-18(31)20-29-28-19(34-20)16-10-13(23(24,25)26)5-8-17(16)33-15-6-7-15/h5,8,10,12,14-15H,6-7,9,11H2,1-4H3,(H,27,31)/t12-,14-/m1/s1
InChIKeyKZFXGDANRVMJLC-TZMCWYRMSA-N
MW496.49 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 162363658) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
PubChem CID162363658
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Nametert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O5/c1-12-9-14(11-30(12)21(32)35-22(2,3)4)27-18(31)20-29-28-19(34-20)16-10-13(23(24,25)26)5-8-17(16)33-15-6-7-15/h5,8,10,12,14-15H,6-7,9,11H2,1-4H3,(H,27,31)/t12-,14-/m1/s1
InChIKeyKZFXGDANRVMJLC-TZMCWYRMSA-N
XLogP4.42
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate (CID 162363658) is tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is KZFXGDANRVMJLC-TZMCWYRMSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c1-12-9-14(11-30(12)21(32)35-22(2,3)4)27-18(31)20-29-28-19(34-20)16-10-13(23(24,25)26)5-8-17(16)33-15-6-7-15/h5,8,10,12,14-15H,6-7,9,11H2,1-4H3,(H,27,31)/t12-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162363658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).