prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate

C25H43FN2O6SSi — CID 57044169

IUPACprop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)C(C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1COCCF
InChIInChI=1S/C25H43FN2O6SSi/c1-9-11-33-24(31)28-14-19(13-18(28)15-32-12-10-26)35-23(30)16(2)21-20(22(29)27-21)17(3)34-36(7,8)25(4,5)6/h9,16-21H,1,10-15H2,2-8H3,(H,27,29)/t16?,17-,18+,19+,20-,21-/m1/s1
InChIKeyBZKOWLMFOOUNTA-QDHPPPJYSA-N
MW546.78 g/mol
LogP4.16
Rot. Bonds12

About prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 57044169) has the molecular formula C25H43FN2O6SSi and a molecular weight of 546.78 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID57044169
Molecular FormulaC25H43FN2O6SSi
Molecular Weight546.78 g/mol
Exact Mass546.26
IUPAC Nameprop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)C(C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1COCCF
InChIInChI=1S/C25H43FN2O6SSi/c1-9-11-33-24(31)28-14-19(13-18(28)15-32-12-10-26)35-23(30)16(2)21-20(22(29)27-21)17(3)34-36(7,8)25(4,5)6/h9,16-21H,1,10-15H2,2-8H3,(H,27,29)/t16?,17-,18+,19+,20-,21-/m1/s1
InChIKeyBZKOWLMFOOUNTA-QDHPPPJYSA-N
XLogP4.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate (CID 57044169) is prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)C(C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1COCCF.
What is the InChIKey of prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BZKOWLMFOOUNTA-QDHPPPJYSA-N. The full InChI is InChI=1S/C25H43FN2O6SSi/c1-9-11-33-24(31)28-14-19(13-18(28)15-32-12-10-26)35-23(30)16(2)21-20(22(29)27-21)17(3)34-36(7,8)25(4,5)6/h9,16-21H,1,10-15H2,2-8H3,(H,27,29)/t16?,17-,18+,19+,20-,21-/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 546.78 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57044169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).