tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate

C18H22FNO4 — CID 67468840

IUPACtert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc3cccc(F)c3o2)CC1
InChIInChI=1S/C18H22FNO4/c1-17(2,3)24-16(21)20-9-7-18(22,8-10-20)14-11-12-5-4-6-13(19)15(12)23-14/h4-6,11,22H,7-10H2,1-3H3
InChIKeyVXYFZCZBHDZQLR-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 67468840) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate
PubChem CID67468840
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Nametert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc3cccc(F)c3o2)CC1
InChIInChI=1S/C18H22FNO4/c1-17(2,3)24-16(21)20-9-7-18(22,8-10-20)14-11-12-5-4-6-13(19)15(12)23-14/h4-6,11,22H,7-10H2,1-3H3
InChIKeyVXYFZCZBHDZQLR-UHFFFAOYSA-N
XLogP3.79
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate (CID 67468840) is tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2cc3cccc(F)c3o2)CC1.
What is the InChIKey of tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is VXYFZCZBHDZQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-17(2,3)24-16(21)20-9-7-18(22,8-10-20)14-11-12-5-4-6-13(19)15(12)23-14/h4-6,11,22H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-fluoro-1-benzofuran-2-yl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67468840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).