tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane

C19H31F2NO2Si — CID 90151407

IUPACtert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane
SMILESCOc1cc(F)c(F)c(N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C2)c1
InChIInChI=1S/C19H31F2NO2Si/c1-13-12-22(16-11-14(23-5)10-15(20)18(16)21)9-8-17(13)24-25(6,7)19(2,3)4/h10-11,13,17H,8-9,12H2,1-7H3/t13-,17+/m1/s1
InChIKeyDLSHQVXAQMBWKG-DYVFJYSZSA-N
MW371.54 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane

tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane (PubChem CID 90151407) has the molecular formula C19H31F2NO2Si and a molecular weight of 371.54 g/mol. Its IUPAC name is tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane
PubChem CID90151407
Molecular FormulaC19H31F2NO2Si
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Nametert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane
SMILESCOc1cc(F)c(F)c(N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C2)c1
InChIInChI=1S/C19H31F2NO2Si/c1-13-12-22(16-11-14(23-5)10-15(20)18(16)21)9-8-17(13)24-25(6,7)19(2,3)4/h10-11,13,17H,8-9,12H2,1-7H3/t13-,17+/m1/s1
InChIKeyDLSHQVXAQMBWKG-DYVFJYSZSA-N
XLogP5.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane (CID 90151407) is tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane is COc1cc(F)c(F)c(N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C2)c1.
What is the InChIKey of tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane?
The InChIKey is DLSHQVXAQMBWKG-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H31F2NO2Si/c1-13-12-22(16-11-14(23-5)10-15(20)18(16)21)9-8-17(13)24-25(6,7)19(2,3)4/h10-11,13,17H,8-9,12H2,1-7H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane has a molecular weight of 371.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S)-1-(2,3-difluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 90151407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).