ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate

C23H31NO6Si — CID 101256510

IUPACethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C23H31NO6Si/c1-8-29-22(28)21(27)24-17(14-18(25)16-12-10-9-11-13-16)19(20(24)26)15(2)30-31(6,7)23(3,4)5/h9-15,19H,8H2,1-7H3/b17-14-/t15-,19-/m1/s1
InChIKeyBZWZCOTWXOSAMZ-QVAPPRMQSA-N
MW445.59 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate

ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate (PubChem CID 101256510) has the molecular formula C23H31NO6Si and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate
PubChem CID101256510
Molecular FormulaC23H31NO6Si
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Nameethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C23H31NO6Si/c1-8-29-22(28)21(27)24-17(14-18(25)16-12-10-9-11-13-16)19(20(24)26)15(2)30-31(6,7)23(3,4)5/h9-15,19H,8H2,1-7H3/b17-14-/t15-,19-/m1/s1
InChIKeyBZWZCOTWXOSAMZ-QVAPPRMQSA-N
XLogP3.71
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylprop-2-enoate
CID 11844681
[(2R,3R)-2-benzoyloxy-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]methyl benzoate
CID 67850594
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-phenylbutanoate
CID 15678041
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enoate
CID 102331027
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
CID 122387179
(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(3-phenylpropanoyl)azetidin-2-one
CID 44550582
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 76501200
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate
CID 135026288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate (CID 101256510) is ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)/C1=C/C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate?
The InChIKey is BZWZCOTWXOSAMZ-QVAPPRMQSA-N. The full InChI is InChI=1S/C23H31NO6Si/c1-8-29-22(28)21(27)24-17(14-18(25)16-12-10-9-11-13-16)19(20(24)26)15(2)30-31(6,7)23(3,4)5/h9-15,19H,8H2,1-7H3/b17-14-/t15-,19-/m1/s1.
What are the key properties of ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate?
ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate has a molecular weight of 445.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4Z)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenacylideneazetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 101256510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).