methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate

C20H32N2O6SSi — CID 88662950

IUPACmethyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate
SMILESC=CC(C(=O)OC)N1C(=O)C([C@@H](C)O[Si](C)(C)C(C)(C)C)C1SN1C(=O)CCC1=O
InChIInChI=1S/C20H32N2O6SSi/c1-9-13(19(26)27-6)21-17(25)16(12(2)28-30(7,8)20(3,4)5)18(21)29-22-14(23)10-11-15(22)24/h9,12-13,16,18H,1,10-11H2,2-8H3/t12-,13?,16?,18?/m1/s1
InChIKeyZMGXWJLQEOGSIY-HUWYOMQOSA-N
MW456.64 g/mol
LogP2.71
Rot. Bonds8

About methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate

methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate (PubChem CID 88662950) has the molecular formula C20H32N2O6SSi and a molecular weight of 456.64 g/mol. Its IUPAC name is methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate
PubChem CID88662950
Molecular FormulaC20H32N2O6SSi
Molecular Weight456.64 g/mol
Exact Mass456.18
IUPAC Namemethyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate
SMILESC=CC(C(=O)OC)N1C(=O)C([C@@H](C)O[Si](C)(C)C(C)(C)C)C1SN1C(=O)CCC1=O
InChIInChI=1S/C20H32N2O6SSi/c1-9-13(19(26)27-6)21-17(25)16(12(2)28-30(7,8)20(3,4)5)18(21)29-22-14(23)10-11-15(22)24/h9,12-13,16,18H,1,10-11H2,2-8H3/t12-,13?,16?,18?/m1/s1
InChIKeyZMGXWJLQEOGSIY-HUWYOMQOSA-N
XLogP2.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate with MolForge

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Related Compounds

ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate
CID 10579526
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 177385780
tert-butyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylazetidin-1-yl]pent-4-enoate
CID 10550231
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 44598755
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
CID 102260634
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethenyl-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 11220537
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enoate
CID 46918429
(3S,4R)-1-but-3-en-2-yl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-prop-2-enylselanylazetidin-2-one
CID 101480983
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetate
CID 67783677
2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid
CID 57211634
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
The IUPAC name of methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate (CID 88662950) is methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate.
What is the SMILES notation for methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
The canonical SMILES for methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate is C=CC(C(=O)OC)N1C(=O)C([C@@H](C)O[Si](C)(C)C(C)(C)C)C1SN1C(=O)CCC1=O.
What is the InChIKey of methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
The InChIKey is ZMGXWJLQEOGSIY-HUWYOMQOSA-N. The full InChI is InChI=1S/C20H32N2O6SSi/c1-9-13(19(26)27-6)21-17(25)16(12(2)28-30(7,8)20(3,4)5)18(21)29-22-14(23)10-11-15(22)24/h9,12-13,16,18H,1,10-11H2,2-8H3/t12-,13?,16?,18?/m1/s1.
What are the key properties of methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate has a molecular weight of 456.64 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate is sourced from PubChem (CID 88662950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).