1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate

C10H16ClNO4 — CID 139023951

IUPAC1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)OCCl)C1
InChIInChI=1S/C10H16ClNO4/c1-10(2,3)16-9(14)12-4-7(5-12)8(13)15-6-11/h7H,4-6H2,1-3H3
InChIKeyVMTJXHSITCFQMG-UHFFFAOYSA-N
MW249.69 g/mol
LogP1.59
Rot. Bonds2

About 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate (PubChem CID 139023951) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate
PubChem CID139023951
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Name1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)OCCl)C1
InChIInChI=1S/C10H16ClNO4/c1-10(2,3)16-9(14)12-4-7(5-12)8(13)15-6-11/h7H,4-6H2,1-3H3
InChIKeyVMTJXHSITCFQMG-UHFFFAOYSA-N
XLogP1.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 51.59
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 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate (CID 139023951) is 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC(C(=O)OCCl)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate?
The InChIKey is VMTJXHSITCFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO4/c1-10(2,3)16-9(14)12-4-7(5-12)8(13)15-6-11/h7H,4-6H2,1-3H3.
What are the key properties of 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate has a molecular weight of 249.69 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(chloromethyl) azetidine-1,3-dicarboxylate is sourced from PubChem (CID 139023951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).