tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate

C22H23NO4 — CID 134920651

IUPACtert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-21(2,3)27-20(26)22(14-16-10-6-4-7-11-16)15-18(24)23(22)19(25)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKeyYGIJESBROPPRNO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate

tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate (PubChem CID 134920651) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate
PubChem CID134920651
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nametert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-21(2,3)27-20(26)22(14-16-10-6-4-7-11-16)15-18(24)23(22)19(25)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKeyYGIJESBROPPRNO-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methyl-1-(4-phenylbenzoyl)azetidine-2-carboxylate
CID 49786893
Ditert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009562
tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate
CID 135054171
tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate
CID 135054175
Methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 53966630
Methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 54037287
methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate
CID 11176759
tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate
CID 12067620
Methyl 2-[benzoyl(prop-2-enyl)amino]-2-benzylhexa-3,4-dienoate
CID 134872338
Tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate
CID 134920521
Tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate
CID 135064858
methyl (2R,3S)-1-benzyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 135070224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate (CID 134920651) is tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate?
The InChIKey is YGIJESBROPPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-21(2,3)27-20(26)22(14-16-10-6-4-7-11-16)15-18(24)23(22)19(25)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate?
tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134920651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).