methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate

C31H44N2O7Si — CID 20760826

IUPACmethyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=O)N(C(=O)C(C)C2NC(=O)C2C(C)O[Si](C)(C)C(C)(C)C)C2(CCCCC2)O1
InChIInChI=1S/C31H44N2O7Si/c1-19(24-22(26(34)32-24)20(2)40-41(7,8)30(3,4)5)27(35)33-28(36)23(21-15-11-9-12-16-21)25(29(37)38-6)39-31(33)17-13-10-14-18-31/h9,11-12,15-16,19-20,22,24H,10,13-14,17-18H2,1-8H3,(H,32,34)
InChIKeyQWBOZPFMZZHJIA-UHFFFAOYSA-N
MW584.79 g/mol
LogP4.78
Rot. Bonds7

About methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate

methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate (PubChem CID 20760826) has the molecular formula C31H44N2O7Si and a molecular weight of 584.79 g/mol. Its IUPAC name is methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate
PubChem CID20760826
Molecular FormulaC31H44N2O7Si
Molecular Weight584.79 g/mol
Exact Mass584.29
IUPAC Namemethyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=O)N(C(=O)C(C)C2NC(=O)C2C(C)O[Si](C)(C)C(C)(C)C)C2(CCCCC2)O1
InChIInChI=1S/C31H44N2O7Si/c1-19(24-22(26(34)32-24)20(2)40-41(7,8)30(3,4)5)27(35)33-28(36)23(21-15-11-9-12-16-21)25(29(37)38-6)39-31(33)17-13-10-14-18-31/h9,11-12,15-16,19-20,22,24H,10,13-14,17-18H2,1-8H3,(H,32,34)
InChIKeyQWBOZPFMZZHJIA-UHFFFAOYSA-N
XLogP4.78
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate with MolForge

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,4-dimethyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]azetidin-2-one
CID 139653571
phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
CID 57126235
[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
CID 70457954
3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-imidazol-1-yl-1-oxopropan-2-yl]azetidin-2-one
CID 58434557
CID 67692430
CID 67692430
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one
CID 57099035
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-2-ynyl benzoate
CID 11069440
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]azetidin-2-one
CID 11111393
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-3-methoxy-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10524518
(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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate?
The IUPAC name of methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate (CID 20760826) is methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C(=O)N(C(=O)C(C)C2NC(=O)C2C(C)O[Si](C)(C)C(C)(C)C)C2(CCCCC2)O1.
What is the InChIKey of methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate?
The InChIKey is QWBOZPFMZZHJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O7Si/c1-19(24-22(26(34)32-24)20(2)40-41(7,8)30(3,4)5)27(35)33-28(36)23(21-15-11-9-12-16-21)25(29(37)38-6)39-31(33)17-13-10-14-18-31/h9,11-12,15-16,19-20,22,24H,10,13-14,17-18H2,1-8H3,(H,32,34).
What are the key properties of methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate?
methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate has a molecular weight of 584.79 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate is sourced from PubChem (CID 20760826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).