methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate

C21H23NO3 — CID 56640984

IUPACmethyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)[C@H](C)C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-16-19(23)22(14-13-17-9-5-3-6-10-17)21(16,20(24)25-2)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3/t16-,21+/m1/s1
InChIKeyNZWDDZJUUFHYIZ-IERDGZPVSA-N
MW337.42 g/mol
LogP2.86
Rot. Bonds6

About methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate

methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate (PubChem CID 56640984) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate
PubChem CID56640984
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)[C@H](C)C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-16-19(23)22(14-13-17-9-5-3-6-10-17)21(16,20(24)25-2)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3/t16-,21+/m1/s1
InChIKeyNZWDDZJUUFHYIZ-IERDGZPVSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate (CID 56640984) is methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)[C@H](C)C(=O)N1CCc1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate?
The InChIKey is NZWDDZJUUFHYIZ-IERDGZPVSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16-19(23)22(14-13-17-9-5-3-6-10-17)21(16,20(24)25-2)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate?
methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-(2-phenylethyl)azetidine-2-carboxylate is sourced from PubChem (CID 56640984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).