methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate

C25H35NO5Si — CID 11408481

IUPACmethyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate
SMILESCOC(=O)C/C=C/N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1C#Cc1ccc(OC)cc1
InChIInChI=1S/C25H35NO5Si/c1-18(31-32(7,8)25(2,3)4)23-21(16-13-19-11-14-20(29-5)15-12-19)26(24(23)28)17-9-10-22(27)30-6/h9,11-12,14-15,17-18,21,23H,10H2,1-8H3/b17-9+/t18-,21-,23-/m1/s1
InChIKeyPGZKMFZGDOTUJJ-UIWREYNRSA-N
MW457.64 g/mol
LogP4.36
Rot. Bonds7

About methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate

methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate (PubChem CID 11408481) has the molecular formula C25H35NO5Si and a molecular weight of 457.64 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate
PubChem CID11408481
Molecular FormulaC25H35NO5Si
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Namemethyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate
SMILESCOC(=O)C/C=C/N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1C#Cc1ccc(OC)cc1
InChIInChI=1S/C25H35NO5Si/c1-18(31-32(7,8)25(2,3)4)23-21(16-13-19-11-14-20(29-5)15-12-19)26(24(23)28)17-9-10-22(27)30-6/h9,11-12,14-15,17-18,21,23H,10H2,1-8H3/b17-9+/t18-,21-,23-/m1/s1
InChIKeyPGZKMFZGDOTUJJ-UIWREYNRSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
CID 102414598
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
(2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]propanoic acid
CID 70356135
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
(3S,4R)-1-bromo-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one
CID 138374083
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 76501200
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
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethynyl-1-prop-2-ynylazetidin-2-one
CID 102414596
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate?
The IUPAC name of methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate (CID 11408481) is methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate is COC(=O)C/C=C/N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1C#Cc1ccc(OC)cc1.
What is the InChIKey of methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate?
The InChIKey is PGZKMFZGDOTUJJ-UIWREYNRSA-N. The full InChI is InChI=1S/C25H35NO5Si/c1-18(31-32(7,8)25(2,3)4)23-21(16-13-19-11-14-20(29-5)15-12-19)26(24(23)28)17-9-10-22(27)30-6/h9,11-12,14-15,17-18,21,23H,10H2,1-8H3/b17-9+/t18-,21-,23-/m1/s1.
What are the key properties of methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate?
methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate has a molecular weight of 457.64 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methoxyphenyl)ethynyl]-4-oxoazetidin-1-yl]but-3-enoate is sourced from PubChem (CID 11408481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).