methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate

C16H25NO8Si — CID 11014549

IUPACmethyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate
SMILESCOC(=O)/C=C(/C[C@H]1CC(=O)N1C(OC(C)=O)C(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C16H25NO8Si/c1-10(18)24-15(16(21)23-3)17-11(8-13(17)19)7-12(9-14(20)22-2)25-26(4,5)6/h9,11,15H,7-8H2,1-6H3/b12-9-/t11-,15?/m0/s1
InChIKeyWSBRGQKBBWNHAZ-NIKOZTQWSA-N
MW387.46 g/mol
LogP0.95
Rot. Bonds8

About methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate

methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate (PubChem CID 11014549) has the molecular formula C16H25NO8Si and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate
PubChem CID11014549
Molecular FormulaC16H25NO8Si
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate
SMILESCOC(=O)/C=C(/C[C@H]1CC(=O)N1C(OC(C)=O)C(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C16H25NO8Si/c1-10(18)24-15(16(21)23-3)17-11(8-13(17)19)7-12(9-14(20)22-2)25-26(4,5)6/h9,11,15H,7-8H2,1-6H3/b12-9-/t11-,15?/m0/s1
InChIKeyWSBRGQKBBWNHAZ-NIKOZTQWSA-N
XLogP0.95
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (Z)-4-chloro-3-trimethylsilyloxybut-2-enoate
CID 86747713
methyl 2-hydroxy-2-[(2R)-2-(2-hydroxyethyl)-4-oxoazetidin-1-yl]acetate
CID 54486261
methyl (E)-4-(2,5-dioxopyrrolidin-1-yl)-3-methoxybut-2-enoate
CID 5355109
methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate
CID 168687348
2-(4-oxo-1-propan-2-ylazetidin-2-yl)acetic acid
CID 115013829
dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
CID 91747716
methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 70479009
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
CID 54548317
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
methyl 2-acetyloxy-3-oxopropanoate
CID 14149598
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate?
The IUPAC name of methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate (CID 11014549) is methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate is COC(=O)/C=C(/C[C@H]1CC(=O)N1C(OC(C)=O)C(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate?
The InChIKey is WSBRGQKBBWNHAZ-NIKOZTQWSA-N. The full InChI is InChI=1S/C16H25NO8Si/c1-10(18)24-15(16(21)23-3)17-11(8-13(17)19)7-12(9-14(20)22-2)25-26(4,5)6/h9,11,15H,7-8H2,1-6H3/b12-9-/t11-,15?/m0/s1.
What are the key properties of methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate?
methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate has a molecular weight of 387.46 g/mol, XLogP of 0.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(2S)-1-(1-acetyloxy-2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]-3-trimethylsilyloxybut-2-enoate is sourced from PubChem (CID 11014549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).