tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate

C25H28F3N7O5 — CID 168909252

IUPACtert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C25H28F3N7O5/c1-5-6-15-7-8-18(39-25(26,27)28)12-19(15)21-31-32-22(38-21)20(36)30-16-11-17(14-34-10-9-29-33-34)35(13-16)23(37)40-24(2,3)4/h5,7-10,12,16-17H,1,6,11,13-14H2,2-4H3,(H,30,36)/t16-,17+/m1/s1
InChIKeyHGHRPMBFSHUETQ-SJORKVTESA-N
MW563.54 g/mol
LogP3.76
Rot. Bonds8

About tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 168909252) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID168909252
Molecular FormulaC25H28F3N7O5
Molecular Weight563.54 g/mol
Exact Mass563.21
IUPAC Nametert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C25H28F3N7O5/c1-5-6-15-7-8-18(39-25(26,27)28)12-19(15)21-31-32-22(38-21)20(36)30-16-11-17(14-34-10-9-29-33-34)35(13-16)23(37)40-24(2,3)4/h5,7-10,12,16-17H,1,6,11,13-14H2,2-4H3,(H,30,36)/t16-,17+/m1/s1
InChIKeyHGHRPMBFSHUETQ-SJORKVTESA-N
XLogP3.76
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 168909252) is tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is C=CCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C(=O)OC(C)(C)C)C2)o1.
What is the InChIKey of tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is HGHRPMBFSHUETQ-SJORKVTESA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-5-6-15-7-8-18(39-25(26,27)28)12-19(15)21-31-32-22(38-21)20(36)30-16-11-17(14-34-10-9-29-33-34)35(13-16)23(37)40-24(2,3)4/h5,7-10,12,16-17H,1,6,11,13-14H2,2-4H3,(H,30,36)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 563.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[[5-[2-prop-2-enyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).