tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

C13H19NO5 — CID 11414525

IUPACtert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC12C(=O)OC2(C)C
InChIInChI=1S/C13H19NO5/c1-11(2,3)19-10(17)14-8(15)6-7-13(14)9(16)18-12(13,4)5/h6-7H2,1-5H3
InChIKeyHFMKPERPGJPTMK-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.62
Rot. Bonds

About tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 11414525) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID11414525
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nametert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC12C(=O)OC2(C)C
InChIInChI=1S/C13H19NO5/c1-11(2,3)19-10(17)14-8(15)6-7-13(14)9(16)18-12(13,4)5/h6-7H2,1-5H3
InChIKeyHFMKPERPGJPTMK-UHFFFAOYSA-N
XLogP1.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-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 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (CID 11414525) is tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC12C(=O)OC2(C)C.
What is the InChIKey of tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is HFMKPERPGJPTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-11(2,3)19-10(17)14-8(15)6-7-13(14)9(16)18-12(13,4)5/h6-7H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 11414525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).