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

C20H24N2O6SSi — CID 134928728

IUPACmethyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO[Si](C)(C)C
InChIInChI=1S/C20H24N2O6SSi/c1-11(2)14(20(26)27-3)22-18(25)15(19(22)29-28-30(4,5)6)21-16(23)12-9-7-8-10-13(12)17(21)24/h7-10,15,19H,1-6H3/t15-,19-/m1/s1
InChIKeyUQPZJMCOHBNRPM-DNVCBOLYSA-N
MW448.57 g/mol
LogP2.79
Rot. Bonds6

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

methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 134928728) has the molecular formula C20H24N2O6SSi and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID134928728
Molecular FormulaC20H24N2O6SSi
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Namemethyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO[Si](C)(C)C
InChIInChI=1S/C20H24N2O6SSi/c1-11(2)14(20(26)27-3)22-18(25)15(19(22)29-28-30(4,5)6)21-16(23)12-9-7-8-10-13(12)17(21)24/h7-10,15,19H,1-6H3/t15-,19-/m1/s1
InChIKeyUQPZJMCOHBNRPM-DNVCBOLYSA-N
XLogP2.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate (CID 134928728) is methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-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-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO[Si](C)(C)C.
What is the InChIKey of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is UQPZJMCOHBNRPM-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H24N2O6SSi/c1-11(2)14(20(26)27-3)22-18(25)15(19(22)29-28-30(4,5)6)21-16(23)12-9-7-8-10-13(12)17(21)24/h7-10,15,19H,1-6H3/t15-,19-/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 448.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 134928728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).