tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate

C19H22N2O3 — CID 57493835

IUPACtert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(C#Cc3ccccc3)=NO2)C1
InChIInChI=1S/C19H22N2O3/c1-18(2,3)23-17(22)21-12-11-19(14-21)13-16(20-24-19)10-9-15-7-5-4-6-8-15/h4-8H,11-14H2,1-3H3
InChIKeyAUXMHSRGEIOQMG-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.19
Rot. Bonds

About tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate

tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate (PubChem CID 57493835) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
PubChem CID57493835
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nametert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(C#Cc3ccccc3)=NO2)C1
InChIInChI=1S/C19H22N2O3/c1-18(2,3)23-17(22)21-12-11-19(14-21)13-16(20-24-19)10-9-15-7-5-4-6-8-15/h4-8H,11-14H2,1-3H3
InChIKeyAUXMHSRGEIOQMG-UHFFFAOYSA-N
XLogP3.19
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The IUPAC name of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate (CID 57493835) is tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(C#Cc3ccccc3)=NO2)C1.
What is the InChIKey of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The InChIKey is AUXMHSRGEIOQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-18(2,3)23-17(22)21-12-11-19(14-21)13-16(20-24-19)10-9-15-7-5-4-6-8-15/h4-8H,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate is sourced from PubChem (CID 57493835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).