tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate

C15H19NO3 — CID 95898027

IUPACtert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-12(10-13(16)17)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyBZPBJPAPXUHKJG-LBPRGKRZSA-N
MW261.32 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate

tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate (PubChem CID 95898027) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
PubChem CID95898027
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-12(10-13(16)17)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyBZPBJPAPXUHKJG-LBPRGKRZSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
CID 153378685
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate (CID 95898027) is tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate?
The InChIKey is BZPBJPAPXUHKJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-12(10-13(16)17)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate?
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 95898027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).