2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid

C24H25F3N2O6 — CID 118161856

IUPAC2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)C1OCCN(C(=O)O)C1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H25F3N2O6/c1-23(2,3)20-18(29(22(30)31)10-11-32-20)13-33-21-17-12-15(6-9-19(17)35-28-21)14-4-7-16(8-5-14)34-24(25,26)27/h4-9,12,18,20H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyVCKPAIOFJYTLAQ-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.57
Rot. Bonds5

About 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid

2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid (PubChem CID 118161856) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
PubChem CID118161856
Molecular FormulaC24H25F3N2O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)C1OCCN(C(=O)O)C1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H25F3N2O6/c1-23(2,3)20-18(29(22(30)31)10-11-32-20)13-33-21-17-12-15(6-9-19(17)35-28-21)14-4-7-16(8-5-14)34-24(25,26)27/h4-9,12,18,20H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyVCKPAIOFJYTLAQ-UHFFFAOYSA-N
XLogP5.57
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid (CID 118161856) is 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid is CC(C)(C)C1OCCN(C(=O)O)C1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid?
The InChIKey is VCKPAIOFJYTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6/c1-23(2,3)20-18(29(22(30)31)10-11-32-20)13-33-21-17-12-15(6-9-19(17)35-28-21)14-4-7-16(8-5-14)34-24(25,26)27/h4-9,12,18,20H,10-11,13H2,1-3H3,(H,30,31).
What are the key properties of 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid?
2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid has a molecular weight of 494.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 118161856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).