[1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane

C29H43NO4Si — CID 135013775

IUPAC[1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)OCC(C2C(OCc3ccccc3)C(CO[Si](C)(C)C(C)(C)C)N2Cc2ccccc2)O1
InChIInChI=1S/C29H43NO4Si/c1-28(2,3)35(6,7)33-20-24-27(31-19-23-16-12-9-13-17-23)26(25-21-32-29(4,5)34-25)30(24)18-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3
InChIKeyWUUGONYVDAOYSQ-UHFFFAOYSA-N
MW497.75 g/mol
LogP6.00
Rot. Bonds9

About [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane

[1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135013775) has the molecular formula C29H43NO4Si and a molecular weight of 497.75 g/mol. Its IUPAC name is [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135013775
Molecular FormulaC29H43NO4Si
Molecular Weight497.75 g/mol
Exact Mass497.30
IUPAC Name[1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)OCC(C2C(OCc3ccccc3)C(CO[Si](C)(C)C(C)(C)C)N2Cc2ccccc2)O1
InChIInChI=1S/C29H43NO4Si/c1-28(2,3)35(6,7)33-20-24-27(31-19-23-16-12-9-13-17-23)26(25-21-32-29(4,5)34-25)30(24)18-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3
InChIKeyWUUGONYVDAOYSQ-UHFFFAOYSA-N
XLogP6.00
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.75
LogP ≤ 56.00
H-Bond Donors ≤ 50
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 [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 135013775) is [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)OCC(C2C(OCc3ccccc3)C(CO[Si](C)(C)C(C)(C)C)N2Cc2ccccc2)O1.
What is the InChIKey of [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is WUUGONYVDAOYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4Si/c1-28(2,3)35(6,7)33-20-24-27(31-19-23-16-12-9-13-17-23)26(25-21-32-29(4,5)34-25)30(24)18-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3.
What are the key properties of [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
[1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 497.75 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135013775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).