methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate

C20H20N2O5 — CID 14581222

IUPACmethyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
SMILESC=CC[C@@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(C(=O)OC)=C(C)C
InChIInChI=1S/C20H20N2O5/c1-5-8-14-16(19(25)21(14)15(11(2)3)20(26)27-4)22-17(23)12-9-6-7-10-13(12)18(22)24/h5-7,9-10,14,16H,1,8H2,2-4H3/t14-,16-/m1/s1
InChIKeyFIQCZDFCAMFZJG-GDBMZVCRSA-N
MW368.39 g/mol
LogP1.90
Rot. Bonds5

About methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 14581222) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID14581222
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
SMILESC=CC[C@@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(C(=O)OC)=C(C)C
InChIInChI=1S/C20H20N2O5/c1-5-8-14-16(19(25)21(14)15(11(2)3)20(26)27-4)22-17(23)12-9-6-7-10-13(12)18(22)24/h5-7,9-10,14,16H,1,8H2,2-4H3/t14-,16-/m1/s1
InChIKeyFIQCZDFCAMFZJG-GDBMZVCRSA-N
XLogP1.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate (CID 14581222) is methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate is C=CC[C@@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is FIQCZDFCAMFZJG-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-5-8-14-16(19(25)21(14)15(11(2)3)20(26)27-4)22-17(23)12-9-6-7-10-13(12)18(22)24/h5-7,9-10,14,16H,1,8H2,2-4H3/t14-,16-/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 368.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 14581222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).