ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate

C22H23NO4 — CID 10948526

IUPACethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-26-20(24)14-13-19-21(27-16-18-11-7-4-8-12-18)22(25)23(19)15-17-9-5-3-6-10-17/h3-14,19,21H,2,15-16H2,1H3/b14-13+/t19-,21+/m0/s1
InChIKeyVHYXCIDROAQPBJ-KNJPYWDESA-N
MW365.43 g/mol
LogP3.10
Rot. Bonds8

About ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate (PubChem CID 10948526) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
PubChem CID10948526
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-26-20(24)14-13-19-21(27-16-18-11-7-4-8-12-18)22(25)23(19)15-17-9-5-3-6-10-17/h3-14,19,21H,2,15-16H2,1H3/b14-13+/t19-,21+/m0/s1
InChIKeyVHYXCIDROAQPBJ-KNJPYWDESA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate (CID 10948526) is ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate?
The InChIKey is VHYXCIDROAQPBJ-KNJPYWDESA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-26-20(24)14-13-19-21(27-16-18-11-7-4-8-12-18)22(25)23(19)15-17-9-5-3-6-10-17/h3-14,19,21H,2,15-16H2,1H3/b14-13+/t19-,21+/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 10948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).