tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

C22H27F3N4O6 — CID 162363600

IUPACtert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27F3N4O6/c1-21(2,3)35-20(31)29-10-13(9-14(29)11-32-4)26-17(30)19-28-27-18(34-19)15-8-12(22(23,24)25)6-7-16(15)33-5/h6-8,13-14H,9-11H2,1-5H3,(H,26,30)/t13-,14+/m1/s1
InChIKeyOFAJKVZNNHCMPN-KGLIPLIRSA-N
MW500.47 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 162363600) has the molecular formula C22H27F3N4O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID162363600
Molecular FormulaC22H27F3N4O6
Molecular Weight500.47 g/mol
Exact Mass500.19
IUPAC Nametert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27F3N4O6/c1-21(2,3)35-20(31)29-10-13(9-14(29)11-32-4)26-17(30)19-28-27-18(34-19)15-8-12(22(23,24)25)6-7-16(15)33-5/h6-8,13-14H,9-11H2,1-5H3,(H,26,30)/t13-,14+/m1/s1
InChIKeyOFAJKVZNNHCMPN-KGLIPLIRSA-N
XLogP3.52
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 162363600) is tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is COC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is OFAJKVZNNHCMPN-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H27F3N4O6/c1-21(2,3)35-20(31)29-10-13(9-14(29)11-32-4)26-17(30)19-28-27-18(34-19)15-8-12(22(23,24)25)6-7-16(15)33-5/h6-8,13-14H,9-11H2,1-5H3,(H,26,30)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 500.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162363600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).