methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate

C21H30BrNO5Si — CID 158743523

IUPACmethyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C(=O)N(Cc2ccc(OC)cc2)[C@](CC)(C(=O)OC)[C@@]1(C)O[Si](C)(C)CBr
InChIInChI=1S/C21H30BrNO5Si/c1-8-21(19(25)27-5)20(3,28-29(6,7)14-22)15(2)18(24)23(21)13-16-9-11-17(26-4)12-10-16/h9-12H,2,8,13-14H2,1,3-7H3/t20-,21+/m0/s1
InChIKeyIMPGULSZMFYRTA-LEWJYISDSA-N
MW484.46 g/mol
LogP3.83
Rot. Bonds8

About methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate

methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate (PubChem CID 158743523) has the molecular formula C21H30BrNO5Si and a molecular weight of 484.46 g/mol. Its IUPAC name is methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
PubChem CID158743523
Molecular FormulaC21H30BrNO5Si
Molecular Weight484.46 g/mol
Exact Mass483.11
IUPAC Namemethyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C(=O)N(Cc2ccc(OC)cc2)[C@](CC)(C(=O)OC)[C@@]1(C)O[Si](C)(C)CBr
InChIInChI=1S/C21H30BrNO5Si/c1-8-21(19(25)27-5)20(3,28-29(6,7)14-22)15(2)18(24)23(21)13-16-9-11-17(26-4)12-10-16/h9-12H,2,8,13-14H2,1,3-7H3/t20-,21+/m0/s1
InChIKeyIMPGULSZMFYRTA-LEWJYISDSA-N
XLogP3.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 139119112
dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
CID 102473907
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
CID 167350481
6-ethyl-1-[(4-methoxyphenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64881075
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
CID 167507097

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate (CID 158743523) is methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate is C=C1C(=O)N(Cc2ccc(OC)cc2)[C@](CC)(C(=O)OC)[C@@]1(C)O[Si](C)(C)CBr.
What is the InChIKey of methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IMPGULSZMFYRTA-LEWJYISDSA-N. The full InChI is InChI=1S/C21H30BrNO5Si/c1-8-21(19(25)27-5)20(3,28-29(6,7)14-22)15(2)18(24)23(21)13-16-9-11-17(26-4)12-10-16/h9-12H,2,8,13-14H2,1,3-7H3/t20-,21+/m0/s1.
What are the key properties of methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[bromomethyl(dimethyl)silyl]oxy-2-ethyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-methylidene-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 158743523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).