tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate

C22H25NO3 — CID 15907320

IUPACtert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25NO3/c1-21(2,3)26-20(25)22(14-17-10-6-4-7-11-17)15-19(24)23(22)16-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyNLSSDHZQTQMEIS-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate

tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate (PubChem CID 15907320) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
PubChem CID15907320
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25NO3/c1-21(2,3)26-20(25)22(14-17-10-6-4-7-11-17)15-19(24)23(22)16-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyNLSSDHZQTQMEIS-UHFFFAOYSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
CID 101386402
tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate
CID 101047657
(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
CID 10957685
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 138981235
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate (CID 15907320) is tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate?
The InChIKey is NLSSDHZQTQMEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-21(2,3)26-20(25)22(14-17-10-6-4-7-11-17)15-19(24)23(22)16-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3.
What are the key properties of tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate?
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 15907320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).