tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane

C16H27NO3Si — CID 11141410

IUPACtert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H27NO3Si/c1-16(2,3)21(4,5)20-15(12-9-13-17(18)19)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1
InChIKeyVKMGYAWNOSMQCK-HNNXBMFYSA-N
MW309.48 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane

tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane (PubChem CID 11141410) has the molecular formula C16H27NO3Si and a molecular weight of 309.48 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane
PubChem CID11141410
Molecular FormulaC16H27NO3Si
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nametert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H27NO3Si/c1-16(2,3)21(4,5)20-15(12-9-13-17(18)19)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1
InChIKeyVKMGYAWNOSMQCK-HNNXBMFYSA-N
XLogP4.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[8-[tert-butyl(dimethyl)silyl]oxy-1-phenyloctoxy]-dimethylsilane
CID 10789748
tert-butyl-(3,3-dibromo-1-phenylpropoxy)-dimethylsilane
CID 15262613
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810
(5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylheptanal
CID 11419569
[(1S)-2-azido-1-phenylethoxy]-tert-butyl-dimethylsilane
CID 22867082
(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-phenylhex-5-en-3-ol
CID 101047793
O-[3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]hydroxylamine
CID 71251740
[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane
CID 67334433
[(E)-4-(benzenesulfonyl)-1-phenylbut-3-enoxy]-tert-butyl-dimethylsilane
CID 15534325
4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]phenol
CID 101141021
1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
CID 102389343

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane (CID 11141410) is tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane is CC(C)(C)[Si](C)(C)O[C@@H](CCC[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane?
The InChIKey is VKMGYAWNOSMQCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27NO3Si/c1-16(2,3)21(4,5)20-15(12-9-13-17(18)19)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane?
tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane has a molecular weight of 309.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane is sourced from PubChem (CID 11141410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).