tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate

C20H26N2O4 — CID 171844157

IUPACtert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N2CCC3(CCCC(=O)NC3=O)C2)c1
InChIInChI=1S/C20H26N2O4/c1-19(2,3)26-17(24)14-6-4-7-15(12-14)22-11-10-20(13-22)9-5-8-16(23)21-18(20)25/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,21,23,25)
InChIKeyZAPJXIUEUHWKDB-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate

tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate (PubChem CID 171844157) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate
PubChem CID171844157
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N2CCC3(CCCC(=O)NC3=O)C2)c1
InChIInChI=1S/C20H26N2O4/c1-19(2,3)26-17(24)14-6-4-7-15(12-14)22-11-10-20(13-22)9-5-8-16(23)21-18(20)25/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,21,23,25)
InChIKeyZAPJXIUEUHWKDB-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate?
The IUPAC name of tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate (CID 171844157) is tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate is CC(C)(C)OC(=O)c1cccc(N2CCC3(CCCC(=O)NC3=O)C2)c1.
What is the InChIKey of tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate?
The InChIKey is ZAPJXIUEUHWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-19(2,3)26-17(24)14-6-4-7-15(12-14)22-11-10-20(13-22)9-5-8-16(23)21-18(20)25/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,21,23,25).
What are the key properties of tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate?
tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)benzoate is sourced from PubChem (CID 171844157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).