tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate

C18H26N2O4 — CID 10830565

IUPACtert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-7-5-19(6-8-20)12-13-10-15(21)14-4-9-23-16(14)11-13/h4,9,13H,5-8,10-12H2,1-3H3
InChIKeyHKRPRJVWGYXUQT-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate (PubChem CID 10830565) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate
PubChem CID10830565
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-7-5-19(6-8-20)12-13-10-15(21)14-4-9-23-16(14)11-13/h4,9,13H,5-8,10-12H2,1-3H3
InChIKeyHKRPRJVWGYXUQT-UHFFFAOYSA-N
XLogP2.58
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.58
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-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate (CID 10830565) is tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CC(=O)c3ccoc3C2)CC1.
What is the InChIKey of tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HKRPRJVWGYXUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-7-5-19(6-8-20)12-13-10-15(21)14-4-9-23-16(14)11-13/h4,9,13H,5-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-6-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10830565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).