N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

C20H33NO4Si — CID 10339695

IUPACN-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@@H](/C=[N+](\[O-])Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C20H33NO4Si/c1-19(2,3)26(6,7)23-15-18-17(24-20(4,5)25-18)14-21(22)13-16-11-9-8-10-12-16/h8-12,14,17-18H,13,15H2,1-7H3/b21-14-/t17-,18-/m0/s1
InChIKeyNVRUFYOENLZTRL-LBLWNZBJSA-N
MW379.57 g/mol
LogP4.31
Rot. Bonds6

About N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 10339695) has the molecular formula C20H33NO4Si and a molecular weight of 379.57 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID10339695
Molecular FormulaC20H33NO4Si
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC NameN-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@@H](/C=[N+](\[O-])Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C20H33NO4Si/c1-19(2,3)26(6,7)23-15-18-17(24-20(4,5)25-18)14-21(22)13-16-11-9-8-10-12-16/h8-12,14,17-18H,13,15H2,1-7H3/b21-14-/t17-,18-/m0/s1
InChIKeyNVRUFYOENLZTRL-LBLWNZBJSA-N
XLogP4.31
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
(S,Z)-N-((2,2-dimethyl-1,3-dioxolan-4-yl)methylene)-1-phenylmethanamine oxide
CID 2753972
(Z)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-YL)methanimine oxide
CID 10801381
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 11368337
1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10244692
N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10925711
N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10945271
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 10976959
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 11195349
N-benzyl-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]methanimine oxide
CID 11337525
2,3-O-Cyclohexylidene-D-glyceraldehyde N-benzylnitrone, C~16~H~21~NO~3~
CID 12964007
N-benzyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methanimine
CID 14133091

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 10339695) is N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)O[C@@H](/C=[N+](\[O-])Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is NVRUFYOENLZTRL-LBLWNZBJSA-N. The full InChI is InChI=1S/C20H33NO4Si/c1-19(2,3)26(6,7)23-15-18-17(24-20(4,5)25-18)14-21(22)13-16-11-9-8-10-12-16/h8-12,14,17-18H,13,15H2,1-7H3/b21-14-/t17-,18-/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 379.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 10339695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).