ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate

C21H23NO3 — CID 10640681

IUPACethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-4-25-20(24)18-19(23)22(15(2)16-11-7-5-8-12-16)21(18,3)17-13-9-6-10-14-17/h5-15,18H,4H2,1-3H3/t15-,18-,21-/m0/s1
InChIKeyNWUMHJNAWORNJX-XERREHJYSA-N
MW337.42 g/mol
LogP3.68
Rot. Bonds5

About ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate

ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate (PubChem CID 10640681) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
PubChem CID10640681
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-4-25-20(24)18-19(23)22(15(2)16-11-7-5-8-12-16)21(18,3)17-13-9-6-10-14-17/h5-15,18H,4H2,1-3H3/t15-,18-,21-/m0/s1
InChIKeyNWUMHJNAWORNJX-XERREHJYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.68
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

2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549111
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549114
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44549232
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550949
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550950
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550953
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate (CID 10640681) is ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@]1(C)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate?
The InChIKey is NWUMHJNAWORNJX-XERREHJYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-25-20(24)18-19(23)22(15(2)16-11-7-5-8-12-16)21(18,3)17-13-9-6-10-14-17/h5-15,18H,4H2,1-3H3/t15-,18-,21-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate?
ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate is sourced from PubChem (CID 10640681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).