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

C22H20F3NO4 — CID 134152954

IUPACmethyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO4/c1-29-19-18(15-9-6-10-17(12-15)22(23,24)25)26(20(19)27)13-16(21(28)30-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1
InChIKeyZVNXQPCSLBLFIT-SBSMOFILSA-N
MW419.40 g/mol
LogP3.86
Rot. Bonds6

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

methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134152954) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134152954
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namemethyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO4/c1-29-19-18(15-9-6-10-17(12-15)22(23,24)25)26(20(19)27)13-16(21(28)30-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1
InChIKeyZVNXQPCSLBLFIT-SBSMOFILSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.86
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

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] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 72714167
ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134142026
ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134134502
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134142180
methyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134147893
methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134148198
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[2-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134148201
ethyl (E)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134151932
methyl (E)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134152932
methyl (E)-2-[[(2R,3S)-2-(3-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134156342
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134152954) is methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is ZVNXQPCSLBLFIT-SBSMOFILSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-29-19-18(15-9-6-10-17(12-15)22(23,24)25)26(20(19)27)13-16(21(28)30-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1.
What are the key properties of methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 419.40 g/mol, XLogP of 3.86, 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-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).