6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one

C22H32N2O5Si — CID 59008950

IUPAC6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C22H32N2O5Si/c1-13(29-30(6,7)22(2,3)4)20-15(23-21(20)27)11-17(25)14-8-9-18-16(10-14)24(5)19(26)12-28-18/h8-10,13,15,20H,11-12H2,1-7H3,(H,23,27)/t13-,15-,20-/m1/s1
InChIKeyYJQBSAOPYZRSIM-WAWZGNHOSA-N
MW432.59 g/mol
LogP3.14
Rot. Bonds6

About 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one

6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 59008950) has the molecular formula C22H32N2O5Si and a molecular weight of 432.59 g/mol. Its IUPAC name is 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID59008950
Molecular FormulaC22H32N2O5Si
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C22H32N2O5Si/c1-13(29-30(6,7)22(2,3)4)20-15(23-21(20)27)11-17(25)14-8-9-18-16(10-14)24(5)19(26)12-28-18/h8-10,13,15,20H,11-12H2,1-7H3,(H,23,27)/t13-,15-,20-/m1/s1
InChIKeyYJQBSAOPYZRSIM-WAWZGNHOSA-N
XLogP3.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one (CID 59008950) is 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is YJQBSAOPYZRSIM-WAWZGNHOSA-N. The full InChI is InChI=1S/C22H32N2O5Si/c1-13(29-30(6,7)22(2,3)4)20-15(23-21(20)27)11-17(25)14-8-9-18-16(10-14)24(5)19(26)12-28-18/h8-10,13,15,20H,11-12H2,1-7H3,(H,23,27)/t13-,15-,20-/m1/s1.
What are the key properties of 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 432.59 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 59008950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).