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

C27H42N2O5Si — CID 67643755

IUPAC3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one
SMILESCC(C)CC1(C)Oc2ccccc2C(=O)N1C(=O)C(C)[C@H]1NC(=O)[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42N2O5Si/c1-17(2)16-27(7)29(25(32)19-12-10-11-13-21(19)34-27)24(31)18(3)22-20(23(30)28-22)14-15-33-35(8,9)26(4,5)6/h10-13,17-18,20,22H,14-16H2,1-9H3,(H,28,30)/t18?,20-,22-,27?/m1/s1
InChIKeyXHFDDGKKGMJPDH-CUYMXIILSA-N
MW502.73 g/mol
LogP4.97
Rot. Bonds8

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

3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one (PubChem CID 67643755) has the molecular formula C27H42N2O5Si and a molecular weight of 502.73 g/mol. Its IUPAC name is 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one
PubChem CID67643755
Molecular FormulaC27H42N2O5Si
Molecular Weight502.73 g/mol
Exact Mass502.29
IUPAC Name3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one
SMILESCC(C)CC1(C)Oc2ccccc2C(=O)N1C(=O)C(C)[C@H]1NC(=O)[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42N2O5Si/c1-17(2)16-27(7)29(25(32)19-12-10-11-13-21(19)34-27)24(31)18(3)22-20(23(30)28-22)14-15-33-35(8,9)26(4,5)6/h10-13,17-18,20,22H,14-16H2,1-9H3,(H,28,30)/t18?,20-,22-,27?/m1/s1
InChIKeyXHFDDGKKGMJPDH-CUYMXIILSA-N
XLogP4.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.73
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one?
The IUPAC name of 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one (CID 67643755) is 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one is CC(C)CC1(C)Oc2ccccc2C(=O)N1C(=O)C(C)[C@H]1NC(=O)[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one?
The InChIKey is XHFDDGKKGMJPDH-CUYMXIILSA-N. The full InChI is InChI=1S/C27H42N2O5Si/c1-17(2)16-27(7)29(25(32)19-12-10-11-13-21(19)34-27)24(31)18(3)22-20(23(30)28-22)14-15-33-35(8,9)26(4,5)6/h10-13,17-18,20,22H,14-16H2,1-9H3,(H,28,30)/t18?,20-,22-,27?/m1/s1.
What are the key properties of 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one?
3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one has a molecular weight of 502.73 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 67643755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).