methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate

C18H17NO3 — CID 10469773

IUPACmethyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO3/c1-22-18(21)15-16(14-10-6-3-7-11-14)19(17(15)20)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m1/s1
InChIKeyKNUIZUMVIVTJFX-HZPDHXFCSA-N
MW295.34 g/mol
LogP2.56
Rot. Bonds4

About methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate

methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate (PubChem CID 10469773) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
PubChem CID10469773
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO3/c1-22-18(21)15-16(14-10-6-3-7-11-14)19(17(15)20)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m1/s1
InChIKeyKNUIZUMVIVTJFX-HZPDHXFCSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 122222549
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314815
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
1-benzyl-3-hydroxy-4-(4-methylphenyl)azetidin-2-one
CID 91824522
(3S,4R)-1-benzyl-3-(N-methylanilino)-4-phenylazetidin-2-one
CID 134919617
dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 11759398
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate (CID 10469773) is methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate is COC(=O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
The InChIKey is KNUIZUMVIVTJFX-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-18(21)15-16(14-10-6-3-7-11-14)19(17(15)20)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m1/s1.
What are the key properties of methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate is sourced from PubChem (CID 10469773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).