tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane

C28H40N4O2Si — CID 134947090

IUPACtert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane
SMILESCCn1cc(CO[C@H]2CN[C@H](C(O[Si](C)(C)C(C)(C)C)(c3ccccc3)c3ccccc3)C2)nn1
InChIInChI=1S/C28H40N4O2Si/c1-7-32-20-24(30-31-32)21-33-25-18-26(29-19-25)28(22-14-10-8-11-15-22,23-16-12-9-13-17-23)34-35(5,6)27(2,3)4/h8-17,20,25-26,29H,7,18-19,21H2,1-6H3/t25-,26+/m1/s1
InChIKeyCVMAZJPAERFWES-FTJBHMTQSA-N
MW492.74 g/mol
LogP5.51
Rot. Bonds9

About tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane

tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane (PubChem CID 134947090) has the molecular formula C28H40N4O2Si and a molecular weight of 492.74 g/mol. Its IUPAC name is tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane
PubChem CID134947090
Molecular FormulaC28H40N4O2Si
Molecular Weight492.74 g/mol
Exact Mass492.29
IUPAC Nametert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane
SMILESCCn1cc(CO[C@H]2CN[C@H](C(O[Si](C)(C)C(C)(C)C)(c3ccccc3)c3ccccc3)C2)nn1
InChIInChI=1S/C28H40N4O2Si/c1-7-32-20-24(30-31-32)21-33-25-18-26(29-19-25)28(22-14-10-8-11-15-22,23-16-12-9-13-17-23)34-35(5,6)27(2,3)4/h8-17,20,25-26,29H,7,18-19,21H2,1-6H3/t25-,26+/m1/s1
InChIKeyCVMAZJPAERFWES-FTJBHMTQSA-N
XLogP5.51
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane (CID 134947090) is tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane is CCn1cc(CO[C@H]2CN[C@H](C(O[Si](C)(C)C(C)(C)C)(c3ccccc3)c3ccccc3)C2)nn1.
What is the InChIKey of tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane?
The InChIKey is CVMAZJPAERFWES-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H40N4O2Si/c1-7-32-20-24(30-31-32)21-33-25-18-26(29-19-25)28(22-14-10-8-11-15-22,23-16-12-9-13-17-23)34-35(5,6)27(2,3)4/h8-17,20,25-26,29H,7,18-19,21H2,1-6H3/t25-,26+/m1/s1.
What are the key properties of tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane?
tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane has a molecular weight of 492.74 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-diphenylmethoxy]-dimethylsilane is sourced from PubChem (CID 134947090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).