(3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one

C24H39NO3Si — CID 57029384

IUPAC(3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one
SMILESCC(C)[Si](O[C@H]1C(=O)N(C(=O)CC(C)(C)C)[C@H]1c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C24H39NO3Si/c1-16(2)29(17(3)4,18(5)6)28-22-21(19-13-11-10-12-14-19)25(23(22)27)20(26)15-24(7,8)9/h10-14,16-18,21-22H,15H2,1-9H3/t21-,22+/m0/s1
InChIKeyJUMGUJWSSCELCQ-FCHUYYIVSA-N
MW417.67 g/mol
LogP6.09
Rot. Bonds7

About (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one

(3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one (PubChem CID 57029384) has the molecular formula C24H39NO3Si and a molecular weight of 417.67 g/mol. Its IUPAC name is (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one
PubChem CID57029384
Molecular FormulaC24H39NO3Si
Molecular Weight417.67 g/mol
Exact Mass417.27
IUPAC Name(3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one
SMILESCC(C)[Si](O[C@H]1C(=O)N(C(=O)CC(C)(C)C)[C@H]1c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C24H39NO3Si/c1-16(2)29(17(3)4,18(5)6)28-22-21(19-13-11-10-12-14-19)25(23(22)27)20(26)15-24(7,8)9/h10-14,16-18,21-22H,15H2,1-9H3/t21-,22+/m0/s1
InChIKeyJUMGUJWSSCELCQ-FCHUYYIVSA-N
XLogP6.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one (CID 57029384) is (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one is CC(C)[Si](O[C@H]1C(=O)N(C(=O)CC(C)(C)C)[C@H]1c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one?
The InChIKey is JUMGUJWSSCELCQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H39NO3Si/c1-16(2)29(17(3)4,18(5)6)28-22-21(19-13-11-10-12-14-19)25(23(22)27)20(26)15-24(7,8)9/h10-14,16-18,21-22H,15H2,1-9H3/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one?
(3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one has a molecular weight of 417.67 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-2-one is sourced from PubChem (CID 57029384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).