tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate

C13H21NO5 — CID 70303605

IUPACtert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-5-18-11(16)6-10(15)9-7-14(8-9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyCVLHLSSKQJCGIY-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate

tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate (PubChem CID 70303605) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate
PubChem CID70303605
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-5-18-11(16)6-10(15)9-7-14(8-9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyCVLHLSSKQJCGIY-UHFFFAOYSA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate (CID 70303605) is tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate is CCOC(=O)CC(=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate?
The InChIKey is CVLHLSSKQJCGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-18-11(16)6-10(15)9-7-14(8-9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate?
tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethoxy-3-oxopropanoyl)azetidine-1-carboxylate is sourced from PubChem (CID 70303605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).