1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate

C17H18N2O6 — CID 155340601

IUPAC1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O6/c1-17(2,3)24-16(23)18-9-8-12(18)15(22)25-19-13(20)10-6-4-5-7-11(10)14(19)21/h4-7,12H,8-9H2,1-3H3
InChIKeyHNFBLZACBBDTTQ-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.75
Rot. Bonds2

About 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate (PubChem CID 155340601) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate
PubChem CID155340601
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O6/c1-17(2,3)24-16(23)18-9-8-12(18)15(22)25-19-13(20)10-6-4-5-7-11(10)14(19)21/h4-7,12H,8-9H2,1-3H3
InChIKeyHNFBLZACBBDTTQ-UHFFFAOYSA-N
XLogP1.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate (CID 155340601) is 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate?
The InChIKey is HNFBLZACBBDTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-17(2,3)24-16(23)18-9-8-12(18)15(22)25-19-13(20)10-6-4-5-7-11(10)14(19)21/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) azetidine-1,2-dicarboxylate is sourced from PubChem (CID 155340601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).