prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C45H51N2O7PSi — CID 59008988

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H51N2O7PSi/c1-9-27-52-44(51)43(55(33-19-13-10-14-20-33,34-21-15-11-16-22-34)35-23-17-12-18-24-35)47-37(41(42(47)50)31(2)54-56(7,8)45(3,4)5)29-38(48)32-25-26-39-36(28-32)46(6)40(49)30-53-39/h9-26,28,31,37,41H,1,27,29-30H2,2-8H3/t31-,37+,41+/m0/s1
InChIKeyHCNLFFZMNNPDKY-UFNKMUOBSA-N
MW790.97 g/mol
LogP6.71
Rot. Bonds13

About prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 59008988) has the molecular formula C45H51N2O7PSi and a molecular weight of 790.97 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID59008988
Molecular FormulaC45H51N2O7PSi
Molecular Weight790.97 g/mol
Exact Mass790.32
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H51N2O7PSi/c1-9-27-52-44(51)43(55(33-19-13-10-14-20-33,34-21-15-11-16-22-34)35-23-17-12-18-24-35)47-37(41(42(47)50)31(2)54-56(7,8)45(3,4)5)29-38(48)32-25-26-39-36(28-32)46(6)40(49)30-53-39/h9-26,28,31,37,41H,1,27,29-30H2,2-8H3/t31-,37+,41+/m0/s1
InChIKeyHCNLFFZMNNPDKY-UFNKMUOBSA-N
XLogP6.71
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 59008988) is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is HCNLFFZMNNPDKY-UFNKMUOBSA-N. The full InChI is InChI=1S/C45H51N2O7PSi/c1-9-27-52-44(51)43(55(33-19-13-10-14-20-33,34-21-15-11-16-22-34)35-23-17-12-18-24-35)47-37(41(42(47)50)31(2)54-56(7,8)45(3,4)5)29-38(48)32-25-26-39-36(28-32)46(6)40(49)30-53-39/h9-26,28,31,37,41H,1,27,29-30H2,2-8H3/t31-,37+,41+/m0/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 790.97 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 59008988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).