tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate

C11H19NO3 — CID 83909851

IUPACtert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate
SMILESCC(C=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-8(7-13)9-5-12(6-9)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyNQLKXZHIRYSCLS-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate

tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate (PubChem CID 83909851) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate
PubChem CID83909851
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate
SMILESCC(C=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-8(7-13)9-5-12(6-9)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyNQLKXZHIRYSCLS-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate (CID 83909851) is tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate is CC(C=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate?
The InChIKey is NQLKXZHIRYSCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(7-13)9-5-12(6-9)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 83909851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).