2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione

C26H32N2O4Si — CID 101084726

IUPAC2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione
SMILESC[C@@H](OCc1ccccc1)[C@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H32N2O4Si/c1-17(32-16-18-12-8-7-9-13-18)21-22(25(31)28(21)33(5,6)26(2,3)4)27-23(29)19-14-10-11-15-20(19)24(27)30/h7-15,17,21-22H,16H2,1-6H3/t17-,21+,22+/m1/s1
InChIKeyBXJUCALPUOBTSB-WTNAPCKOSA-N
MW464.64 g/mol
LogP4.47
Rot. Bonds6

About 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione

2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione (PubChem CID 101084726) has the molecular formula C26H32N2O4Si and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione
PubChem CID101084726
Molecular FormulaC26H32N2O4Si
Molecular Weight464.64 g/mol
Exact Mass464.21
IUPAC Name2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione
SMILESC[C@@H](OCc1ccccc1)[C@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H32N2O4Si/c1-17(32-16-18-12-8-7-9-13-18)21-22(25(31)28(21)33(5,6)26(2,3)4)27-23(29)19-14-10-11-15-20(19)24(27)30/h7-15,17,21-22H,16H2,1-6H3/t17-,21+,22+/m1/s1
InChIKeyBXJUCALPUOBTSB-WTNAPCKOSA-N
XLogP4.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
CID 102123620
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
2-(2-amino-2-phenylmethoxyethyl)isoindole-1,3-dione
CID 57109215
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70018383
benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
CID 46861759
(4R)-2-methyl-4-[(1S)-1-phenylmethoxyethyl]-4H-1,3-oxazol-5-one
CID 11770354
benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
CID 15392000
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-2-methylbutanoate
CID 67694959
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(3R,4R)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
CID 134981748

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione (CID 101084726) is 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione is C[C@@H](OCc1ccccc1)[C@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione?
The InChIKey is BXJUCALPUOBTSB-WTNAPCKOSA-N. The full InChI is InChI=1S/C26H32N2O4Si/c1-17(32-16-18-12-8-7-9-13-18)21-22(25(31)28(21)33(5,6)26(2,3)4)27-23(29)19-14-10-11-15-20(19)24(27)30/h7-15,17,21-22H,16H2,1-6H3/t17-,21+,22+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione?
2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 464.64 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 101084726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).