dibenzyl 1-benzylazetidine-2,4-dicarboxylate

C26H25NO4 — CID 14654391

IUPACdibenzyl 1-benzylazetidine-2,4-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CC(C(=O)OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H25NO4/c28-25(30-18-21-12-6-2-7-13-21)23-16-24(27(23)17-20-10-4-1-5-11-20)26(29)31-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2
InChIKeyHTSXADIWBSGYNM-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.12
Rot. Bonds8

About dibenzyl 1-benzylazetidine-2,4-dicarboxylate

dibenzyl 1-benzylazetidine-2,4-dicarboxylate (PubChem CID 14654391) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is dibenzyl 1-benzylazetidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1-benzylazetidine-2,4-dicarboxylate
PubChem CID14654391
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namedibenzyl 1-benzylazetidine-2,4-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CC(C(=O)OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H25NO4/c28-25(30-18-21-12-6-2-7-13-21)23-16-24(27(23)17-20-10-4-1-5-11-20)26(29)31-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2
InChIKeyHTSXADIWBSGYNM-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
CID 11208782
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1-benzylazetidine-2,4-dicarboxylate?
The IUPAC name of dibenzyl 1-benzylazetidine-2,4-dicarboxylate (CID 14654391) is dibenzyl 1-benzylazetidine-2,4-dicarboxylate.
What is the SMILES notation for dibenzyl 1-benzylazetidine-2,4-dicarboxylate?
The canonical SMILES for dibenzyl 1-benzylazetidine-2,4-dicarboxylate is O=C(OCc1ccccc1)C1CC(C(=O)OCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of dibenzyl 1-benzylazetidine-2,4-dicarboxylate?
The InChIKey is HTSXADIWBSGYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c28-25(30-18-21-12-6-2-7-13-21)23-16-24(27(23)17-20-10-4-1-5-11-20)26(29)31-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2.
What are the key properties of dibenzyl 1-benzylazetidine-2,4-dicarboxylate?
dibenzyl 1-benzylazetidine-2,4-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1-benzylazetidine-2,4-dicarboxylate is sourced from PubChem (CID 14654391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).