tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane

C25H43NOSi — CID 59546367

IUPACtert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane
SMILESCC1CCC(CCc2ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc2)CC1
InChIInChI=1S/C25H43NOSi/c1-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)26-18-17-24(19-26)27-28(5,6)25(2,3)4/h13-16,20-21,24H,7-12,17-19H2,1-6H3
InChIKeyNJAXAXDQHRZHCJ-UHFFFAOYSA-N
MW401.71 g/mol
LogP7.05
Rot. Bonds6

About tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane

tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane (PubChem CID 59546367) has the molecular formula C25H43NOSi and a molecular weight of 401.71 g/mol. Its IUPAC name is tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane
PubChem CID59546367
Molecular FormulaC25H43NOSi
Molecular Weight401.71 g/mol
Exact Mass401.31
IUPAC Nametert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane
SMILESCC1CCC(CCc2ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc2)CC1
InChIInChI=1S/C25H43NOSi/c1-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)26-18-17-24(19-26)27-28(5,6)25(2,3)4/h13-16,20-21,24H,7-12,17-19H2,1-6H3
InChIKeyNJAXAXDQHRZHCJ-UHFFFAOYSA-N
XLogP7.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.71
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane (CID 59546367) is tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane is CC1CCC(CCc2ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc2)CC1.
What is the InChIKey of tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane?
The InChIKey is NJAXAXDQHRZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NOSi/c1-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)26-18-17-24(19-26)27-28(5,6)25(2,3)4/h13-16,20-21,24H,7-12,17-19H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane?
tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane has a molecular weight of 401.71 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]oxysilane is sourced from PubChem (CID 59546367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).