tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

C12H20BrNO4 — CID 135392348

IUPACtert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
SMILESCCOC(=O)C(Br)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20BrNO4/c1-5-17-10(15)9(13)8-6-14(7-8)11(16)18-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyDKEWRGSGGCJIJI-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate (PubChem CID 135392348) has the molecular formula C12H20BrNO4 and a molecular weight of 322.20 g/mol. Its IUPAC name is tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
PubChem CID135392348
Molecular FormulaC12H20BrNO4
Molecular Weight322.20 g/mol
Exact Mass321.06
IUPAC Nametert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
SMILESCCOC(=O)C(Br)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20BrNO4/c1-5-17-10(15)9(13)8-6-14(7-8)11(16)18-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyDKEWRGSGGCJIJI-UHFFFAOYSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate (CID 135392348) is tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate is CCOC(=O)C(Br)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
The InChIKey is DKEWRGSGGCJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO4/c1-5-17-10(15)9(13)8-6-14(7-8)11(16)18-12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate has a molecular weight of 322.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-bromo-2-ethoxy-2-oxoethyl)azetidine-1-carboxylate is sourced from PubChem (CID 135392348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).