prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate

C25H40N2O5Si — CID 57052869

IUPACprop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(=C)C[C@H]1C=C(C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40N2O5Si/c1-10-11-31-24(30)27-15-16(2)12-19(27)13-17(3)21(28)14-20-22(23(29)26-20)18(4)32-33(8,9)25(5,6)7/h10,13,18-20,22H,1-2,11-12,14-15H2,3-9H3,(H,26,29)/t18-,19+,20-,22-/m1/s1
InChIKeyUTPFLUNFRRMWBP-XAPVIXHLSA-N
MW476.69 g/mol
LogP4.37
Rot. Bonds9

About prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate

prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 57052869) has the molecular formula C25H40N2O5Si and a molecular weight of 476.69 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate
PubChem CID57052869
Molecular FormulaC25H40N2O5Si
Molecular Weight476.69 g/mol
Exact Mass476.27
IUPAC Nameprop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(=C)C[C@H]1C=C(C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40N2O5Si/c1-10-11-31-24(30)27-15-16(2)12-19(27)13-17(3)21(28)14-20-22(23(29)26-20)18(4)32-33(8,9)25(5,6)7/h10,13,18-20,22H,1-2,11-12,14-15H2,3-9H3,(H,26,29)/t18-,19+,20-,22-/m1/s1
InChIKeyUTPFLUNFRRMWBP-XAPVIXHLSA-N
XLogP4.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate (CID 57052869) is prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(=C)C[C@H]1C=C(C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is UTPFLUNFRRMWBP-XAPVIXHLSA-N. The full InChI is InChI=1S/C25H40N2O5Si/c1-10-11-31-24(30)27-15-16(2)12-19(27)13-17(3)21(28)14-20-22(23(29)26-20)18(4)32-33(8,9)25(5,6)7/h10,13,18-20,22H,1-2,11-12,14-15H2,3-9H3,(H,26,29)/t18-,19+,20-,22-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate?
prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 476.69 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 57052869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).