[1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate

C27H39FN2O6Si — CID 23759665

About [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate

[1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23759665) has the molecular formula C27H39FN2O6Si and a molecular weight of 534.70 g/mol. Its IUPAC name is [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23759665
• Molecular Formula: C27H39FN2O6Si
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.26
• IUPAC Name: [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)OC1CC(=O)N1c1ccc(CC[C@H]2O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)F)[C@H]2C)cc1
• InChI: InChI=1S/C27H39FN2O6Si/c1-17-22(12-9-19-7-10-20(11-8-19)30-25(34)15-26(30)35-18(2)32)36-23(27(17)37(3,4)28)14-24(33)29-13-5-6-21(29)16-31/h7-8,10-11,17,21-23,26-27,31H,5-6,9,12-16H2,1-4H3/t17-,21-,22+,23-,26?,27+/m0/s1
• InChIKey: YNWUCCWWKSSYPR-DDYXVDDWSA-N
• XLogP: 3.57
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate (CID 23759665) is [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1ccc(CC[C@H]2O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)F)[C@H]2C)cc1.

What is the InChIKey of [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is YNWUCCWWKSSYPR-DDYXVDDWSA-N. The full InChI is InChI=1S/C27H39FN2O6Si/c1-17-22(12-9-19-7-10-20(11-8-19)30-25(34)15-26(30)35-18(2)32)36-23(27(17)37(3,4)28)14-24(33)29-13-5-6-21(29)16-31/h7-8,10-11,17,21-23,26-27,31H,5-6,9,12-16H2,1-4H3/t17-,21-,22+,23-,26?,27+/m0/s1.

What are the key properties of [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate?

[1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 534.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23759665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).