methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate

C22H18N2O5 — CID 101189032

IUPACmethyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H18N2O5/c1-29-18(25)13-23-17(12-11-14-7-3-2-4-8-14)19(22(23)28)24-20(26)15-9-5-6-10-16(15)21(24)27/h2-12,17,19H,13H2,1H3/b12-11+/t17-,19+/m1/s1
InChIKeyQOJKQWXDDQXNSX-CYYVBXFOSA-N
MW390.40 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate

methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate (PubChem CID 101189032) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
PubChem CID101189032
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H18N2O5/c1-29-18(25)13-23-17(12-11-14-7-3-2-4-8-14)19(22(23)28)24-20(26)15-9-5-6-10-16(15)21(24)27/h2-12,17,19H,13H2,1H3/b12-11+/t17-,19+/m1/s1
InChIKeyQOJKQWXDDQXNSX-CYYVBXFOSA-N
XLogP1.75
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
CID 11000635
2-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[(Z)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 70390446
methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 10522374
diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
CID 56615866
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
CID 101189030
benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
CID 10973948
2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 11441181
tert-butyl 2-[(3S,4R)-2-oxo-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]acetate
CID 91382032
benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 14306046
2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]acetic acid
CID 66587194
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate
CID 67798773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate (CID 101189032) is methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
The InChIKey is QOJKQWXDDQXNSX-CYYVBXFOSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-29-18(25)13-23-17(12-11-14-7-3-2-4-8-14)19(22(23)28)24-20(26)15-9-5-6-10-16(15)21(24)27/h2-12,17,19H,13H2,1H3/b12-11+/t17-,19+/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate has a molecular weight of 390.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate is sourced from PubChem (CID 101189032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).