1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate

C10H17NO4 — CID 44607627

IUPAC1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
InChIKeySECFRXGVLMVUPD-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.03
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate (PubChem CID 44607627) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate
PubChem CID44607627
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
InChIKeySECFRXGVLMVUPD-UHFFFAOYSA-N
XLogP1.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate (CID 44607627) is 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate?
The InChIKey is SECFRXGVLMVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate has a molecular weight of 215.25 g/mol, XLogP of 1.03, 1 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-methyl azetidine-1,3-dicarboxylate is sourced from PubChem (CID 44607627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).