tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate

C22H31N3O6 — CID 169099840

IUPACtert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(O)c4oc(O)c(O)c34)CC2)CC1
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-12-10-23(11-13-25)14-6-8-24(9-7-14)15-4-5-16(26)19-17(15)18(27)20(28)30-19/h4-5,14,26-28H,6-13H2,1-3H3
InChIKeyIGZNIXLJCQTZRX-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 169099840) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID169099840
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Nametert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(O)c4oc(O)c(O)c34)CC2)CC1
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-12-10-23(11-13-25)14-6-8-24(9-7-14)15-4-5-16(26)19-17(15)18(27)20(28)30-19/h4-5,14,26-28H,6-13H2,1-3H3
InChIKeyIGZNIXLJCQTZRX-UHFFFAOYSA-N
XLogP3.07
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
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tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate (CID 169099840) is tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(O)c4oc(O)c(O)c34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IGZNIXLJCQTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-12-10-23(11-13-25)14-6-8-24(9-7-14)15-4-5-16(26)19-17(15)18(27)20(28)30-19/h4-5,14,26-28H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169099840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).