tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate

C24H25F3N2O5 — CID 135304625

IUPACtert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(31)28-12-4-5-17(28)14-29-19-13-16(8-11-20(19)32-21(29)30)15-6-9-18(10-7-15)33-24(25,26)27/h6-11,13,17H,4-5,12,14H2,1-3H3/t17-/m1/s1
InChIKeyXHSQXGASJHLNQM-QGZVFWFLSA-N
MW478.47 g/mol
LogP5.56
Rot. Bonds4

About tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 135304625) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID135304625
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Nametert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(31)28-12-4-5-17(28)14-29-19-13-16(8-11-20(19)32-21(29)30)15-6-9-18(10-7-15)33-24(25,26)27/h6-11,13,17H,4-5,12,14H2,1-3H3/t17-/m1/s1
InChIKeyXHSQXGASJHLNQM-QGZVFWFLSA-N
XLogP5.56
TPSA73.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
tert-butyl 2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine-1-carboxylate
CID 140989489
[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11597275
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 118162009
2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
CID 158105119
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 135304625) is tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XHSQXGASJHLNQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(31)28-12-4-5-17(28)14-29-19-13-16(8-11-20(19)32-21(29)30)15-6-9-18(10-7-15)33-24(25,26)27/h6-11,13,17H,4-5,12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135304625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).