1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate

C23H25NO5 — CID 3009563

IUPAC1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO5/c1-22(2,3)29-20(26)23(14-17-10-6-4-7-11-17)15-19(25)24(23)21(27)28-16-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyIMXFDQWJHANVCK-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.88
Rot. Bonds5

About 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate (PubChem CID 3009563) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
PubChem CID3009563
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO5/c1-22(2,3)29-20(26)23(14-17-10-6-4-7-11-17)15-19(25)24(23)21(27)28-16-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyIMXFDQWJHANVCK-UHFFFAOYSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate (CID 3009563) is 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
The InChIKey is IMXFDQWJHANVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-22(2,3)29-20(26)23(14-17-10-6-4-7-11-17)15-19(25)24(23)21(27)28-16-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate is sourced from PubChem (CID 3009563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).