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

C20H21NO3 — CID 135020703

IUPACethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-18(16-11-7-4-8-12-16)21(19(17)22)14-13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyDLTMDQMOALXWSN-QZTJIDSGSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds6

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

ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate (PubChem CID 135020703) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate
PubChem CID135020703
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-18(16-11-7-4-8-12-16)21(19(17)22)14-13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyDLTMDQMOALXWSN-QZTJIDSGSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
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
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
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] 4-phenylbutanoate
CID 44549231
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate (CID 135020703) is ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate?
The InChIKey is DLTMDQMOALXWSN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)17-18(16-11-7-4-8-12-16)21(19(17)22)14-13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate?
ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate is sourced from PubChem (CID 135020703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).