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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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).