1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate

C14H23NO6 — CID 57415897

IUPAC1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO6/c1-6-19-10(16)14(11(17)20-7-2)8-15(9-14)12(18)21-13(3,4)5/h6-9H2,1-5H3
InChIKeyFYUPJGXEWFMXHW-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.35
Rot. Bonds4

About 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate

1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate (PubChem CID 57415897) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate
PubChem CID57415897
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO6/c1-6-19-10(16)14(11(17)20-7-2)8-15(9-14)12(18)21-13(3,4)5/h6-9H2,1-5H3
InChIKeyFYUPJGXEWFMXHW-UHFFFAOYSA-N
XLogP1.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate (CID 57415897) is 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate?
The InChIKey is FYUPJGXEWFMXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-6-19-10(16)14(11(17)20-7-2)8-15(9-14)12(18)21-13(3,4)5/h6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate?
1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate is sourced from PubChem (CID 57415897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).