tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate

C24H27FN2O4 — CID 90467664

IUPACtert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3nc4cc(F)ccc4o3)cc2)CC1
InChIInChI=1S/C24H27FN2O4/c1-24(2,3)31-23(28)27-12-10-16(11-13-27)15-29-19-7-4-17(5-8-19)22-26-20-14-18(25)6-9-21(20)30-22/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyWJXBXMZVBXVSCW-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 90467664) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID90467664
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3nc4cc(F)ccc4o3)cc2)CC1
InChIInChI=1S/C24H27FN2O4/c1-24(2,3)31-23(28)27-12-10-16(11-13-27)15-29-19-7-4-17(5-8-19)22-26-20-14-18(25)6-9-21(20)30-22/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyWJXBXMZVBXVSCW-UHFFFAOYSA-N
XLogP5.66
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 90467664) is tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3nc4cc(F)ccc4o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is WJXBXMZVBXVSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-24(2,3)31-23(28)27-12-10-16(11-13-27)15-29-19-7-4-17(5-8-19)22-26-20-14-18(25)6-9-21(20)30-22/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90467664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).