tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane

C16H26ClIN2OSi — CID 99768788

IUPACtert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCN(c2cnc(Cl)c(I)c2)C1
InChIInChI=1S/C16H26ClIN2OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)13-8-14(18)15(17)19-9-13/h8-9,12H,6-7,10-11H2,1-5H3/t12-/m1/s1
InChIKeyLHQXTKWGOAUMSV-GFCCVEGCSA-N
MW452.84 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane

tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane (PubChem CID 99768788) has the molecular formula C16H26ClIN2OSi and a molecular weight of 452.84 g/mol. Its IUPAC name is tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane
PubChem CID99768788
Molecular FormulaC16H26ClIN2OSi
Molecular Weight452.84 g/mol
Exact Mass452.05
IUPAC Nametert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCN(c2cnc(Cl)c(I)c2)C1
InChIInChI=1S/C16H26ClIN2OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)13-8-14(18)15(17)19-9-13/h8-9,12H,6-7,10-11H2,1-5H3/t12-/m1/s1
InChIKeyLHQXTKWGOAUMSV-GFCCVEGCSA-N
XLogP5.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane (CID 99768788) is tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1CCN(c2cnc(Cl)c(I)c2)C1.
What is the InChIKey of tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane?
The InChIKey is LHQXTKWGOAUMSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26ClIN2OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)13-8-14(18)15(17)19-9-13/h8-9,12H,6-7,10-11H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane?
tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane has a molecular weight of 452.84 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R)-1-(6-chloro-5-iodo-3-pyridinyl)pyrrolidin-3-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 99768788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).