prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate

C24H39FN2O5Si — CID 173344682

IUPACprop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C24H39FN2O5Si/c1-9-10-31-22(30)27-14-16(25)12-17(27)11-15(2)19(28)13-18-20(21(29)26-18)24(6,23(3,4)5)32-33(7)8/h9,11,16-18,20,33H,1,10,12-14H2,2-8H3,(H,26,29)/b15-11+/t16?,17-,18-,20-,24-/m1/s1
InChIKeyWLNUIRMZHGABEO-BLHUICSKSA-N
MW482.67 g/mol
LogP3.55
Rot. Bonds9

About prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate

prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 173344682) has the molecular formula C24H39FN2O5Si and a molecular weight of 482.67 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID173344682
Molecular FormulaC24H39FN2O5Si
Molecular Weight482.67 g/mol
Exact Mass482.26
IUPAC Nameprop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C24H39FN2O5Si/c1-9-10-31-22(30)27-14-16(25)12-17(27)11-15(2)19(28)13-18-20(21(29)26-18)24(6,23(3,4)5)32-33(7)8/h9,11,16-18,20,33H,1,10,12-14H2,2-8H3,(H,26,29)/b15-11+/t16?,17-,18-,20-,24-/m1/s1
InChIKeyWLNUIRMZHGABEO-BLHUICSKSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.55
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-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate (CID 173344682) is prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is WLNUIRMZHGABEO-BLHUICSKSA-N. The full InChI is InChI=1S/C24H39FN2O5Si/c1-9-10-31-22(30)27-14-16(25)12-17(27)11-15(2)19(28)13-18-20(21(29)26-18)24(6,23(3,4)5)32-33(7)8/h9,11,16-18,20,33H,1,10,12-14H2,2-8H3,(H,26,29)/b15-11+/t16?,17-,18-,20-,24-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 3.55, 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-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 173344682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).