(2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile

C29H35NO3Si — CID 102433786

IUPAC(2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile
SMILESCOCO[C@@H](c1ccccc1)[C@@H](C)[C@@H](C#N)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H35NO3Si/c1-23(28(32-22-31-5)24-15-9-6-10-16-24)27(21-30)33-34(29(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,22H2,1-5H3/t23-,27+,28+/m0/s1
InChIKeyIMFCQWFWKUFSJK-MLKSZZLFSA-N
MW473.69 g/mol
LogP5.45
Rot. Bonds10

About (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile

(2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile (PubChem CID 102433786) has the molecular formula C29H35NO3Si and a molecular weight of 473.69 g/mol. Its IUPAC name is (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile.

Molecular Properties

Compound Name(2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile
PubChem CID102433786
Molecular FormulaC29H35NO3Si
Molecular Weight473.69 g/mol
Exact Mass473.24
IUPAC Name(2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile
SMILESCOCO[C@@H](c1ccccc1)[C@@H](C)[C@@H](C#N)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H35NO3Si/c1-23(28(32-22-31-5)24-15-9-6-10-16-24)27(21-30)33-34(29(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,22H2,1-5H3/t23-,27+,28+/m0/s1
InChIKeyIMFCQWFWKUFSJK-MLKSZZLFSA-N
XLogP5.45
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1,2-diphenylethoxy]-diphenylsilane
CID 11028852
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-phenylacetonitrile
CID 18653746
tert-butyl-[(2S)-pent-4-yn-2-yl]oxy-diphenylsilane
CID 59466777
(2S,4R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-phenylmethoxypentanenitrile
CID 177474808
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
tert-butyl-[(E,3R,4R)-4-methylhept-5-en-1-yn-3-yl]oxy-diphenylsilane
CID 10713704
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
(2S,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-ol
CID 72793343
tert-butyl-[(2R,4R,6R,8S,10S,12S,14S)-15-(methoxymethoxy)-2,4,6,8,10,12,14-heptamethylpentadecoxy]-diphenylsilane
CID 134846014
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663
4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanenitrile
CID 78163046

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile?
The IUPAC name of (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile (CID 102433786) is (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile.
What is the SMILES notation for (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile?
The canonical SMILES for (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile is COCO[C@@H](c1ccccc1)[C@@H](C)[C@@H](C#N)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile?
The InChIKey is IMFCQWFWKUFSJK-MLKSZZLFSA-N. The full InChI is InChI=1S/C29H35NO3Si/c1-23(28(32-22-31-5)24-15-9-6-10-16-24)27(21-30)33-34(29(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,22H2,1-5H3/t23-,27+,28+/m0/s1.
What are the key properties of (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile?
(2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile has a molecular weight of 473.69 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methyl-4-phenylbutanenitrile is sourced from PubChem (CID 102433786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).