tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate

C19H26N2O5 — CID 166077668

IUPACtert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(O)OC3=O)C(C)(C)C1
InChIInChI=1S/C19H26N2O5/c1-18(2,3)26-17(24)20-8-9-21(19(4,5)11-20)12-6-7-13-14(10-12)16(23)25-15(13)22/h6-7,10,16,23H,8-9,11H2,1-5H3
InChIKeyUFESEULSCNSLQU-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 166077668) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate
PubChem CID166077668
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(O)OC3=O)C(C)(C)C1
InChIInChI=1S/C19H26N2O5/c1-18(2,3)26-17(24)20-8-9-21(19(4,5)11-20)12-6-7-13-14(10-12)16(23)25-15(13)22/h6-7,10,16,23H,8-9,11H2,1-5H3
InChIKeyUFESEULSCNSLQU-UHFFFAOYSA-N
XLogP2.68
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate (CID 166077668) is tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(O)OC3=O)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is UFESEULSCNSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-18(2,3)26-17(24)20-8-9-21(19(4,5)11-20)12-6-7-13-14(10-12)16(23)25-15(13)22/h6-7,10,16,23H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-yl)-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166077668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).