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

C22H26F3N3O6 — CID 156881473

IUPACtert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N3O6/c1-21(2,3)34-20(30)28-11-14(9-15(28)12-31-4)27-18(29)19-26-10-17(32-19)13-6-5-7-16(8-13)33-22(23,24)25/h5-8,10,14-15H,9,11-12H2,1-4H3,(H,27,29)/t14-,15+/m1/s1
InChIKeyUAQIUAJXKKVELR-CABCVRRESA-N
MW485.46 g/mol
LogP3.99
Rot. Bonds6

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

tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 156881473) has the molecular formula C22H26F3N3O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID156881473
Molecular FormulaC22H26F3N3O6
Molecular Weight485.46 g/mol
Exact Mass485.18
IUPAC Nametert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N3O6/c1-21(2,3)34-20(30)28-11-14(9-15(28)12-31-4)27-18(29)19-26-10-17(32-19)13-6-5-7-16(8-13)33-22(23,24)25/h5-8,10,14-15H,9,11-12H2,1-4H3,(H,27,29)/t14-,15+/m1/s1
InChIKeyUAQIUAJXKKVELR-CABCVRRESA-N
XLogP3.99
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-(3-Methoxyphenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110700
US20230303547, Example 7
CID 167436143
US20230303547, Example 5
CID 167436173
5-(4-fluorophenyl)-N-(2-methoxyphenethyl)oxazole-2-carboxamide
CID 16950317
[5-(3-Methoxyphenyl)-1,3-oxazol-2-yl]-phenylmethanone
CID 164620860
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172469508
N-[8-(hydroxyamino)-8-oxooctyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172471706
US20250034122, Example 4
CID 168909120
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]propanamide
CID 43042085
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]propanamide
CID 43042086
2-Methyl-5-[3-(trifluoromethoxy)phenyl]oxazole
CID 58102355
(2S)-1-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 156881473) is tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is UAQIUAJXKKVELR-CABCVRRESA-N. The full InChI is InChI=1S/C22H26F3N3O6/c1-21(2,3)34-20(30)28-11-14(9-15(28)12-31-4)27-18(29)19-26-10-17(32-19)13-6-5-7-16(8-13)33-22(23,24)25/h5-8,10,14-15H,9,11-12H2,1-4H3,(H,27,29)/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 485.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156881473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).