tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate

C22H28N2O5 — CID 71278868

IUPACtert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1C#CCCN1CCN(C(=O)OC(C)(C)C)CC1)OCC2=O
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-13-11-23(12-14-24)10-6-5-7-17-19(27-4)9-8-16-18(25)15-28-20(16)17/h8-9H,6,10-15H2,1-4H3
InChIKeyUWCKJVZDHUGXNF-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate

tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate (PubChem CID 71278868) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate
PubChem CID71278868
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1C#CCCN1CCN(C(=O)OC(C)(C)C)CC1)OCC2=O
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-13-11-23(12-14-24)10-6-5-7-17-19(27-4)9-8-16-18(25)15-28-20(16)17/h8-9H,6,10-15H2,1-4H3
InChIKeyUWCKJVZDHUGXNF-UHFFFAOYSA-N
XLogP2.56
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(Z)-4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-enyl]piperazine-1-carboxylate
CID 86682057
tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate
CID 129138138
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 67517999
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
CID 122603132
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[2-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55932124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate (CID 71278868) is tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate is COc1ccc2c(c1C#CCCN1CCN(C(=O)OC(C)(C)C)CC1)OCC2=O.
What is the InChIKey of tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate?
The InChIKey is UWCKJVZDHUGXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-13-11-23(12-14-24)10-6-5-7-17-19(27-4)9-8-16-18(25)15-28-20(16)17/h8-9H,6,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 71278868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).