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

C16H19NO4 — CID 134920521

IUPACtert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-15(2,3)21-14(20)16(4)10-12(18)17(16)13(19)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyXOEYJGDEKUNQQO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.16
Rot. Bonds2

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

tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate (PubChem CID 134920521) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate
PubChem CID134920521
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-15(2,3)21-14(20)16(4)10-12(18)17(16)13(19)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyXOEYJGDEKUNQQO-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.16
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-methylbenzoyl)azetidine-2-carboxylate
CID 49795406
Ditert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009562
Ethyl 1-benzoyl-2-methylazetidine-2-carboxylate
CID 46947965
Ethyl 2-methyl-1-(2-methylbenzoyl)azetidine-2-carboxylate
CID 49789473
Methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate
CID 11425422
Ethyl 1-(3-fluorobenzoyl)-2-methylazetidine-2-carboxylate
CID 132461623
tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate
CID 101202060
(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 134918645
Tert-butyl 1-benzoyl-2-benzyl-4-oxoazetidine-2-carboxylate
CID 134920651
Methyl 2-benzamido-2-(2-methylpropyl)-4-oxopentanoate
CID 135010384
Methyl 1-benzoylazetidine-2-carboxylate
CID 11790682
Ethyl 4-[benzoyl-(2-ethoxy-2-oxoethyl)amino]butanoate
CID 20228751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate (CID 134920521) is tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)C1(C)CC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate?
The InChIKey is XOEYJGDEKUNQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-15(2,3)21-14(20)16(4)10-12(18)17(16)13(19)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate?
tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.16, 2 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-methyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134920521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).