benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C24H37NO6SSi — CID 56610739

IUPACbenzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1S(C)(=O)=O
InChIInChI=1S/C24H37NO6SSi/c1-16(2)20(23(27)30-15-18-13-11-10-12-14-18)25-21(26)19(22(25)32(7,28)29)17(3)31-33(8,9)24(4,5)6/h10-14,17,19,22H,15H2,1-9H3/t17-,19+,22-/m1/s1
InChIKeyJQLGXJFMPVHLEP-ZWCUEREDSA-N
MW495.71 g/mol
LogP4.26
Rot. Bonds8

About benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 56610739) has the molecular formula C24H37NO6SSi and a molecular weight of 495.71 g/mol. Its IUPAC name is benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID56610739
Molecular FormulaC24H37NO6SSi
Molecular Weight495.71 g/mol
Exact Mass495.21
IUPAC Namebenzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1S(C)(=O)=O
InChIInChI=1S/C24H37NO6SSi/c1-16(2)20(23(27)30-15-18-13-11-10-12-14-18)25-21(26)19(22(25)32(7,28)29)17(3)31-33(8,9)24(4,5)6/h10-14,17,19,22H,15H2,1-9H3/t17-,19+,22-/m1/s1
InChIKeyJQLGXJFMPVHLEP-ZWCUEREDSA-N
XLogP4.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
benzyl N-[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 11826773
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 44598755
(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 57370265
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67648894
benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10839524
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate
CID 88604011
(2,3,4,5,6-pentafluorophenyl) 4-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxoazetidin-2-yl]sulfanylcarbonylsulfanyloxybenzoate
CID 88652700

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 56610739) is benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1S(C)(=O)=O.
What is the InChIKey of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is JQLGXJFMPVHLEP-ZWCUEREDSA-N. The full InChI is InChI=1S/C24H37NO6SSi/c1-16(2)20(23(27)30-15-18-13-11-10-12-14-18)25-21(26)19(22(25)32(7,28)29)17(3)31-33(8,9)24(4,5)6/h10-14,17,19,22H,15H2,1-9H3/t17-,19+,22-/m1/s1.
What are the key properties of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 495.71 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 56610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).