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

C21H35NO6Si — CID 66952836

IUPACdimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C([C@H]2NC(=O)[C@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C21H35NO6Si/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/h9,12,14-17H,10-11H2,1-8H3,(H,22,23)/t12-,14?,15?,16+,17-/m1/s1
InChIKeySUPBFDSTVSKRMY-ZQKZUSNHSA-N
MW425.60 g/mol
LogP2.81
Rot. Bonds6

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

dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 66952836) has the molecular formula C21H35NO6Si and a molecular weight of 425.60 g/mol. Its IUPAC name is dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID66952836
Molecular FormulaC21H35NO6Si
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Namedimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C([C@H]2NC(=O)[C@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C21H35NO6Si/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/h9,12,14-17H,10-11H2,1-8H3,(H,22,23)/t12-,14?,15?,16+,17-/m1/s1
InChIKeySUPBFDSTVSKRMY-ZQKZUSNHSA-N
XLogP2.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.81
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'}

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Related Compounds

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
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24960686
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
(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
(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
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpenta-1,2-dien-3-yl)azetidin-2-one
CID 101437017
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate (CID 66952836) is dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate is COC(=O)C1CC=C([C@H]2NC(=O)[C@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)CC1C(=O)OC.
What is the InChIKey of dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is SUPBFDSTVSKRMY-ZQKZUSNHSA-N. The full InChI is InChI=1S/C21H35NO6Si/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/h9,12,14-17H,10-11H2,1-8H3,(H,22,23)/t12-,14?,15?,16+,17-/m1/s1.
What are the key properties of dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate?
dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 425.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66952836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).