(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide

C17H29NO3Si — CID 135012952

IUPAC(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide
SMILESCC(C)(C)[Si](C)(C)O[C@H](CO)C/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C17H29NO3Si/c1-17(2,3)22(4,5)21-16(14-19)11-12-18(20)13-15-9-7-6-8-10-15/h6-10,12,16,19H,11,13-14H2,1-5H3/b18-12-/t16-/m0/s1
InChIKeyMXSYLGQZXMRSIN-JIHKLPAASA-N
MW323.51 g/mol
LogP3.54
Rot. Bonds7

About (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide

(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide (PubChem CID 135012952) has the molecular formula C17H29NO3Si and a molecular weight of 323.51 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide
PubChem CID135012952
Molecular FormulaC17H29NO3Si
Molecular Weight323.51 g/mol
Exact Mass323.19
IUPAC Name(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide
SMILESCC(C)(C)[Si](C)(C)O[C@H](CO)C/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C17H29NO3Si/c1-17(2,3)22(4,5)21-16(14-19)11-12-18(20)13-15-9-7-6-8-10-15/h6-10,12,16,19H,11,13-14H2,1-5H3/b18-12-/t16-/m0/s1
InChIKeyMXSYLGQZXMRSIN-JIHKLPAASA-N
XLogP3.54
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-[tert-butyl(dimethyl)silyl]oxypropan-1-imine
CID 11414756
(2S)-N-benzyl-2-tri(propan-2-yl)silyloxypropan-1-imine
CID 10903268
N-benzyl-2-[tert-butyl(dimethyl)silyl]oxypropan-1-imine
CID 10989534
(2S,3S)-1-benzyliminoheptadecane-2,3-diol
CID 134845816
(2R)-N-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutan-1-imine oxide
CID 10569107
(2R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
CID 10616068
N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
CID 21669050
N-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutan-1-imine oxide
CID 21669051
N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-1-imine oxide
CID 10638462
N-benzyl-3-triethylsilyloxypropan-1-imine
CID 20150790
(R)-(-)-N-(3-t-butyldimethylsilyloxy-2-methylpropylidene)benzylamine-N-oxide
CID 88604741
(2R)-1-benzyliminopentan-2-ol
CID 89683399

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide?
The IUPAC name of (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide (CID 135012952) is (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide.
What is the SMILES notation for (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide?
The canonical SMILES for (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide is CC(C)(C)[Si](C)(C)O[C@H](CO)C/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide?
The InChIKey is MXSYLGQZXMRSIN-JIHKLPAASA-N. The full InChI is InChI=1S/C17H29NO3Si/c1-17(2,3)22(4,5)21-16(14-19)11-12-18(20)13-15-9-7-6-8-10-15/h6-10,12,16,19H,11,13-14H2,1-5H3/b18-12-/t16-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide?
(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide has a molecular weight of 323.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide is sourced from PubChem (CID 135012952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).