[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate

C42H48N3O7PSi — CID 10842866

IUPAC[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C(=N/OC)c1cccnc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H48N3O7PSi/c1-9-28-50-41(48)39(53(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34)45-37(46)35(30(2)52-54(7,8)42(3,4)5)38(45)51-40(47)36(44-49-6)31-20-19-27-43-29-31/h9-27,29-30,35,38H,1,28H2,2-8H3/b44-36+/t30-,35+,38-/m1/s1
InChIKeyAUGOZABRUPRETM-UXDUPGCOSA-N
MW765.92 g/mol
LogP6.02
Rot. Bonds14

About [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate

[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate (PubChem CID 10842866) has the molecular formula C42H48N3O7PSi and a molecular weight of 765.92 g/mol. Its IUPAC name is [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate
PubChem CID10842866
Molecular FormulaC42H48N3O7PSi
Molecular Weight765.92 g/mol
Exact Mass765.30
IUPAC Name[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C(=N/OC)c1cccnc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H48N3O7PSi/c1-9-28-50-41(48)39(53(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34)45-37(46)35(30(2)52-54(7,8)42(3,4)5)38(45)51-40(47)36(44-49-6)31-20-19-27-43-29-31/h9-27,29-30,35,38H,1,28H2,2-8H3/b44-36+/t30-,35+,38-/m1/s1
InChIKeyAUGOZABRUPRETM-UXDUPGCOSA-N
XLogP6.02
TPSA116.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate with MolForge

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Related Compounds

prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844440
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844183
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 59760289
2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid
CID 140504662
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10628856
prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 173497361
2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid
CID 87924321
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87588254
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 10509558
prop-2-enyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15117215
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-pyridin-3-yl-3-(triethylsilyloxymethyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87587862
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 139772807

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate?
The IUPAC name of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate (CID 10842866) is [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate.
What is the SMILES notation for [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate?
The canonical SMILES for [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C(=N/OC)c1cccnc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate?
The InChIKey is AUGOZABRUPRETM-UXDUPGCOSA-N. The full InChI is InChI=1S/C42H48N3O7PSi/c1-9-28-50-41(48)39(53(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34)45-37(46)35(30(2)52-54(7,8)42(3,4)5)38(45)51-40(47)36(44-49-6)31-20-19-27-43-29-31/h9-27,29-30,35,38H,1,28H2,2-8H3/b44-36+/t30-,35+,38-/m1/s1.
What are the key properties of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate?
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate has a molecular weight of 765.92 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl] (2E)-2-methoxyimino-2-pyridin-3-ylacetate is sourced from PubChem (CID 10842866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).