tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate

C19H26N2O4 — CID 134959028

IUPACtert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2(C)OC(=O)c3ccccc32)CC1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-11-9-20(10-12-21)13-19(4)15-8-6-5-7-14(15)16(22)24-19/h5-8H,9-13H2,1-4H3
InChIKeyDAHWDAMFBKXTNE-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 134959028) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate
PubChem CID134959028
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2(C)OC(=O)c3ccccc32)CC1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-11-9-20(10-12-21)13-19(4)15-8-6-5-7-14(15)16(22)24-19/h5-8H,9-13H2,1-4H3
InChIKeyDAHWDAMFBKXTNE-UHFFFAOYSA-N
XLogP2.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate (CID 134959028) is tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2(C)OC(=O)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is DAHWDAMFBKXTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-11-9-20(10-12-21)13-19(4)15-8-6-5-7-14(15)16(22)24-19/h5-8H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134959028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).