dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate

C21H33NO6Si — CID 70793058

IUPACdimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC([C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)=CC1
InChIInChI=1S/C21H33NO6Si/c1-12(28-29(7,8)21(2,3)4)16-17(22-18(16)23)13-9-10-14(19(24)26-5)15(11-13)20(25)27-6/h9,12,16-17H,10-11H2,1-8H3,(H,22,23)/t12-,16-,17-/m1/s1
InChIKeyYHXPRNJRVLDCRG-CSMYWGQOSA-N
MW423.58 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 70793058) has the molecular formula C21H33NO6Si and a molecular weight of 423.58 g/mol. Its IUPAC name is dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID70793058
Molecular FormulaC21H33NO6Si
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Namedimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC([C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)=CC1
InChIInChI=1S/C21H33NO6Si/c1-12(28-29(7,8)21(2,3)4)16-17(22-18(16)23)13-9-10-14(19(24)26-5)15(11-13)20(25)27-6/h9,12,16-17H,10-11H2,1-8H3,(H,22,23)/t12-,16-,17-/m1/s1
InChIKeyYHXPRNJRVLDCRG-CSMYWGQOSA-N
XLogP2.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 66952836
(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one
CID 91351056
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate
CID 11396755
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
dimethyl (1S,4aR,8bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4,4a,7,8b-tetrahydro-1H-azeto[2,1-a]isoindole-5,6-dicarboxylate
CID 101370262
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-methoxy-2-methyl-3-oxo(113C)propanoic acid
CID 10570527
(2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-methoxy-2-methyl-3-oxo(113C)propanoic acid
CID 10713561
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate (CID 70793058) is dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC([C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)=CC1.
What is the InChIKey of dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is YHXPRNJRVLDCRG-CSMYWGQOSA-N. The full InChI is InChI=1S/C21H33NO6Si/c1-12(28-29(7,8)21(2,3)4)16-17(22-18(16)23)13-9-10-14(19(24)26-5)15(11-13)20(25)27-6/h9,12,16-17H,10-11H2,1-8H3,(H,22,23)/t12-,16-,17-/m1/s1.
What are the key properties of dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 423.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 70793058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).