methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate

C21H21NO4 — CID 134142180

IUPACmethyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1
InChIInChI=1S/C21H21NO4/c1-25-19-18(16-11-7-4-8-12-16)22(20(19)23)14-17(21(24)26-2)13-15-9-5-3-6-10-15/h3-13,18-19H,14H2,1-2H3/b17-13+/t18-,19+/m1/s1
InChIKeyFABRBZPRJHEKCE-XRYNCONFSA-N
MW351.40 g/mol
LogP2.84
Rot. Bonds6

About methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate

methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134142180) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134142180
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1
InChIInChI=1S/C21H21NO4/c1-25-19-18(16-11-7-4-8-12-16)22(20(19)23)14-17(21(24)26-2)13-15-9-5-3-6-10-15/h3-13,18-19H,14H2,1-2H3/b17-13+/t18-,19+/m1/s1
InChIKeyFABRBZPRJHEKCE-XRYNCONFSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.84
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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Related Compounds

(3R,4S)-1-Benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one
CID 10969830
1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate
CID 72714164
[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate
CID 72714168
(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134138827
(Z)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134140894
ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134142026
(3S,4R)-1-Acetyl-3-methoxy-4-phenyl-azetidin-2-one
CID 44319641
N-(3-(Benzoyloxy)-1-methylbutyl)-N-methylbenzamide
CID 90020922
[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 122403823
methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134132527
ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134134502

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134142180) is methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1.
What is the InChIKey of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is FABRBZPRJHEKCE-XRYNCONFSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-19-18(16-11-7-4-8-12-16)22(20(19)23)14-17(21(24)26-2)13-15-9-5-3-6-10-15/h3-13,18-19H,14H2,1-2H3/b17-13+/t18-,19+/m1/s1.
What are the key properties of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 351.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134142180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).