tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C20H24N2O3 — CID 123366058

IUPACtert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#Cc3ccccc3)NO2)CC1
InChIInChI=1S/C20H24N2O3/c1-19(2,3)24-18(23)22-13-11-20(12-14-22)15-17(21-25-20)10-9-16-7-5-4-6-8-16/h4-8,15,21H,11-14H2,1-3H3
InChIKeyRUMFWNKNCOOVPT-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.23
Rot. Bonds

About tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 123366058) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID123366058
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nametert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#Cc3ccccc3)NO2)CC1
InChIInChI=1S/C20H24N2O3/c1-19(2,3)24-18(23)22-13-11-20(12-14-22)15-17(21-25-20)10-9-16-7-5-4-6-8-16/h4-8,15,21H,11-14H2,1-3H3
InChIKeyRUMFWNKNCOOVPT-UHFFFAOYSA-N
XLogP3.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 123366058) is tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C#Cc3ccccc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is RUMFWNKNCOOVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-19(2,3)24-18(23)22-13-11-20(12-14-22)15-17(21-25-20)10-9-16-7-5-4-6-8-16/h4-8,15,21H,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 123366058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).