(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile

C19H32N2O3Si — CID 102094659

IUPAC(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
SMILESCOc1ccc(CO[C@H](C)[C@H](N)C(C#N)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H32N2O3Si/c1-14(23-13-15-8-10-16(22-5)11-9-15)18(21)17(12-20)24-25(6,7)19(2,3)4/h8-11,14,17-18H,13,21H2,1-7H3/t14-,17?,18+/m1/s1
InChIKeyJMURCQAJKGOJLD-CFNGDTMJSA-N
MW364.56 g/mol
LogP3.84
Rot. Bonds8

About (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile

(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile (PubChem CID 102094659) has the molecular formula C19H32N2O3Si and a molecular weight of 364.56 g/mol. Its IUPAC name is (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile.

Molecular Properties

Compound Name(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
PubChem CID102094659
Molecular FormulaC19H32N2O3Si
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
SMILESCOc1ccc(CO[C@H](C)[C@H](N)C(C#N)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H32N2O3Si/c1-14(23-13-15-8-10-16(22-5)11-9-15)18(21)17(12-20)24-25(6,7)19(2,3)4/h8-11,14,17-18H,13,21H2,1-7H3/t14-,17?,18+/m1/s1
InChIKeyJMURCQAJKGOJLD-CFNGDTMJSA-N
XLogP3.84
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile
CID 23650289
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-ol
CID 56647550
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetonitrile
CID 11033169
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol
CID 132530227
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile?
The IUPAC name of (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile (CID 102094659) is (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile.
What is the SMILES notation for (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile?
The canonical SMILES for (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile is COc1ccc(CO[C@H](C)[C@H](N)C(C#N)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile?
The InChIKey is JMURCQAJKGOJLD-CFNGDTMJSA-N. The full InChI is InChI=1S/C19H32N2O3Si/c1-14(23-13-15-8-10-16(22-5)11-9-15)18(21)17(12-20)24-25(6,7)19(2,3)4/h8-11,14,17-18H,13,21H2,1-7H3/t14-,17?,18+/m1/s1.
What are the key properties of (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile?
(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile has a molecular weight of 364.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile is sourced from PubChem (CID 102094659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).