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

C23H25FN2O4 — CID 90467663

IUPACtert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3nc4cc(F)ccc4o3)cc2)CC1
InChIInChI=1S/C23H25FN2O4/c1-23(2,3)30-22(27)26-12-10-18(11-13-26)28-17-7-4-15(5-8-17)21-25-19-14-16(24)6-9-20(19)29-21/h4-9,14,18H,10-13H2,1-3H3
InChIKeyKXJRQBOFMHXXMF-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.41
Rot. Bonds3

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

tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 90467663) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate
PubChem CID90467663
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3nc4cc(F)ccc4o3)cc2)CC1
InChIInChI=1S/C23H25FN2O4/c1-23(2,3)30-22(27)26-12-10-18(11-13-26)28-17-7-4-15(5-8-17)21-25-19-14-16(24)6-9-20(19)29-21/h4-9,14,18H,10-13H2,1-3H3
InChIKeyKXJRQBOFMHXXMF-UHFFFAOYSA-N
XLogP5.41
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 157471890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate (CID 90467663) is tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3nc4cc(F)ccc4o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is KXJRQBOFMHXXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-23(2,3)30-22(27)26-12-10-18(11-13-26)28-17-7-4-15(5-8-17)21-25-19-14-16(24)6-9-20(19)29-21/h4-9,14,18H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 5.41, 3 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]piperidine-1-carboxylate is sourced from PubChem (CID 90467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).