tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane

C20H35ClN2O3Si — CID 99768765

IUPACtert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane
SMILESCOC(OC)c1c(CN2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)ccnc1Cl
InChIInChI=1S/C20H35ClN2O3Si/c1-20(2,3)27(6,7)26-14-15-9-11-23(12-15)13-16-8-10-22-18(21)17(16)19(24-4)25-5/h8,10,15,19H,9,11-14H2,1-7H3/t15-/m0/s1
InChIKeyRPQGNXICLGVCMN-HNNXBMFYSA-N
MW415.05 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane

tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane (PubChem CID 99768765) has the molecular formula C20H35ClN2O3Si and a molecular weight of 415.05 g/mol. Its IUPAC name is tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane
PubChem CID99768765
Molecular FormulaC20H35ClN2O3Si
Molecular Weight415.05 g/mol
Exact Mass414.21
IUPAC Nametert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane
SMILESCOC(OC)c1c(CN2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)ccnc1Cl
InChIInChI=1S/C20H35ClN2O3Si/c1-20(2,3)27(6,7)26-14-15-9-11-23(12-15)13-16-8-10-22-18(21)17(16)19(24-4)25-5/h8,10,15,19H,9,11-14H2,1-7H3/t15-/m0/s1
InChIKeyRPQGNXICLGVCMN-HNNXBMFYSA-N
XLogP4.87
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.05
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane (CID 99768765) is tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane is COC(OC)c1c(CN2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)ccnc1Cl.
What is the InChIKey of tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane?
The InChIKey is RPQGNXICLGVCMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H35ClN2O3Si/c1-20(2,3)27(6,7)26-14-15-9-11-23(12-15)13-16-8-10-22-18(21)17(16)19(24-4)25-5/h8,10,15,19H,9,11-14H2,1-7H3/t15-/m0/s1.
What are the key properties of tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane?
tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane has a molecular weight of 415.05 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-1-[[2-chloro-3-(dimethoxymethyl)-4-pyridinyl]methyl]pyrrolidin-3-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 99768765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).