tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane

C16H25NOSi — CID 134871100

IUPACtert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane
SMILES[C-]#[N+][C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NOSi/c1-13(17-5)15(14-11-9-8-10-12-14)18-19(6,7)16(2,3)4/h8-13,15H,1-4,6-7H3/t13-,15-/m0/s1
InChIKeyFTVBLIOIHZIYNP-ZFWWWQNUSA-N
MW275.47 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane

tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane (PubChem CID 134871100) has the molecular formula C16H25NOSi and a molecular weight of 275.47 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane
PubChem CID134871100
Molecular FormulaC16H25NOSi
Molecular Weight275.47 g/mol
Exact Mass275.17
IUPAC Nametert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane
SMILES[C-]#[N+][C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NOSi/c1-13(17-5)15(14-11-9-8-10-12-14)18-19(6,7)16(2,3)4/h8-13,15H,1-4,6-7H3/t13-,15-/m0/s1
InChIKeyFTVBLIOIHZIYNP-ZFWWWQNUSA-N
XLogP5.06
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1-oxa-3-aza-2-silacyclopentane
CID 10333223
(4R,5R)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazasilolidine
CID 10468210
(1R,2S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-N-methyl-1-phenylpropan-2-amine
CID 14572256
(2R)-2-[(tert-butyldimethylsilyl)oxy]-2-phenylacetonitrile
CID 5325032
2-[Tert-butyl(dimethyl)silyl]oxy-2-phenylacetonitrile
CID 10610516
3-Phenyl-3-trimethylsilyloxypropanenitrile
CID 10987773
Silane, (1,1-dimethylethyl)dimethyl[(1-phenyl-3-butenyl)oxy]-
CID 11230810
2-Phenyl-2-trimethylsiloxyethylamine
CID 13970587
(2S,4S)-2-Chloro-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazasilolidine
CID 53470558
(alphaS,betaR)-N,alpha-Dimethyl-beta-[(trimethylsilyl)oxy]benzeneethanamine
CID 165362171
(2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-1-ol
CID 9970978
(2-Azido-1-phenylethoxy)-trimethylsilane
CID 10988240

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane (CID 134871100) is tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane is [C-]#[N+][C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane?
The InChIKey is FTVBLIOIHZIYNP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H25NOSi/c1-13(17-5)15(14-11-9-8-10-12-14)18-19(6,7)16(2,3)4/h8-13,15H,1-4,6-7H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane?
tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane has a molecular weight of 275.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-2-isocyano-1-phenylpropoxy]-dimethylsilane is sourced from PubChem (CID 134871100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).