benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate

C22H33NO5Si — CID 134926386

IUPACbenzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate
SMILESC=C1[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5Si/c1-15-19(16(2)28-29(7,8)22(4,5)6)20(27-17(3)24)23(15)21(25)26-14-18-12-10-9-11-13-18/h9-13,16,19-20H,1,14H2,2-8H3/t16-,19+,20+/m0/s1
InChIKeySWIJXMADSPVPED-PWIZWCRZSA-N
MW419.59 g/mol
LogP5.07
Rot. Bonds6

About benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate

benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate (PubChem CID 134926386) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate
PubChem CID134926386
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Namebenzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate
SMILESC=C1[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5Si/c1-15-19(16(2)28-29(7,8)22(4,5)6)20(27-17(3)24)23(15)21(25)26-14-18-12-10-9-11-13-18/h9-13,16,19-20H,1,14H2,2-8H3/t16-,19+,20+/m0/s1
InChIKeySWIJXMADSPVPED-PWIZWCRZSA-N
XLogP5.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-(Benzyloxycarbonyl)-6-vinyl-2-methyl-3-(triisopropylsiloxy)-1,2,3,4-tetrahydropyridine
CID 10741256
N-(Benzyloxycarbonyl)-6-vinyl-2-(triisopropylsiloxymethyl)-1,2,3,4-tetrahydropyridine
CID 10788725
(2S,3R)-N-(Benzyloxycarbonyl)-2-methyl-3-(triisopropylsiloxy)-1,2,3,4-tetrahydropyridine
CID 132427754
(2S,3R)-N-(Benzyloxycarbonyl)-6-heptyl-2-methyl-3-(triisopropylsiloxy)-1,2,3,4-tetrahydropyridine
CID 132427755
benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-1-carboxylate
CID 134884035
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 134934639
acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury
CID 135013651
tert-butyl (5S)-3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 139246448
Tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 139246451
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 139246454
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 139246455
1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 56849816

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate (CID 134926386) is benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate is C=C1[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate?
The InChIKey is SWIJXMADSPVPED-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-15-19(16(2)28-29(7,8)22(4,5)6)20(27-17(3)24)23(15)21(25)26-14-18-12-10-9-11-13-18/h9-13,16,19-20H,1,14H2,2-8H3/t16-,19+,20+/m0/s1.
What are the key properties of benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate?
benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneazetidine-1-carboxylate is sourced from PubChem (CID 134926386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).