tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C25H40N2O4Si — CID 57319918

IUPACtert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C1CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H40N2O4Si/c1-24(2,3)30-23(29)27-17-19(31-32(7,8)25(4,5)6)14-20(27)21-15-22(28)26(21)16-18-12-10-9-11-13-18/h9-13,19-21H,14-17H2,1-8H3/t19-,20+,21?/m1/s1
InChIKeyTWSQDXUGNHZRBK-PDYHCXRVSA-N
MW460.69 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 57319918) has the molecular formula C25H40N2O4Si and a molecular weight of 460.69 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID57319918
Molecular FormulaC25H40N2O4Si
Molecular Weight460.69 g/mol
Exact Mass460.28
IUPAC Nametert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C1CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H40N2O4Si/c1-24(2,3)30-23(29)27-17-19(31-32(7,8)25(4,5)6)14-20(27)21-15-22(28)26(21)16-18-12-10-9-11-13-18/h9-13,19-21H,14-17H2,1-8H3/t19-,20+,21?/m1/s1
InChIKeyTWSQDXUGNHZRBK-PDYHCXRVSA-N
XLogP5.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 57319918) is tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C1CC(=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is TWSQDXUGNHZRBK-PDYHCXRVSA-N. The full InChI is InChI=1S/C25H40N2O4Si/c1-24(2,3)30-23(29)27-17-19(31-32(7,8)25(4,5)6)14-20(27)21-15-22(28)26(21)16-18-12-10-9-11-13-18/h9-13,19-21H,14-17H2,1-8H3/t19-,20+,21?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 460.69 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(1-benzyl-4-oxoazetidin-2-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57319918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).