(3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one

C22H38N2O4Si — CID 67792562

About (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one

(3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one (PubChem CID 67792562) has the molecular formula C22H38N2O4Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
• PubChem CID: 67792562
• Molecular Formula: C22H38N2O4Si
• Molecular Weight: 422.64 g/mol
• Exact Mass: 422.26
• IUPAC Name: (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
• SMILES: CC(=O)N1CCC[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
• InChI: InChI=1S/C22H38N2O4Si/c1-14(12-17-10-9-11-24(17)16(3)25)19(26)13-18-20(21(27)23-18)15(2)28-29(7,8)22(4,5)6/h12,15,17-18,20H,9-11,13H2,1-8H3,(H,23,27)/t15-,17+,18-,20-/m1/s1
• InChIKey: KSBBNXXKMWPRNA-MJKGWSOKSA-N
• XLogP: 3.43
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one?

The IUPAC name of (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one (CID 67792562) is (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one.

What is the SMILES notation for (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one?

The canonical SMILES for (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one is CC(=O)N1CCC[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 (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one?

The InChIKey is KSBBNXXKMWPRNA-MJKGWSOKSA-N. The full InChI is InChI=1S/C22H38N2O4Si/c1-14(12-17-10-9-11-24(17)16(3)25)19(26)13-18-20(21(27)23-18)15(2)28-29(7,8)22(4,5)6/h12,15,17-18,20H,9-11,13H2,1-8H3,(H,23,27)/t15-,17+,18-,20-/m1/s1.

What are the key properties of (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one?

(3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one has a molecular weight of 422.64 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[4-[(2S)-1-acetylpyrrolidin-2-yl]-3-methyl-2-oxobut-3-enyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one is sourced from PubChem (CID 67792562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).