tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane

C36H51NO2Sn — CID 11104226

IUPACtributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@H]1[C@@H](COCOC)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24NO2.3C4H9.Sn/c1-26-19-27-18-23-17-25(23)24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;3*1-3-4-2;/h2-17,23H,18-19H2,1H3;3*1,3-4H2,2H3;/t23-,25?;;;;/m0..../s1
InChIKeyOELPZSPMAHGOIK-QFLQLVHMSA-N
MW648.52 g/mol
LogP9.04
Rot. Bonds18

About tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane

tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane (PubChem CID 11104226) has the molecular formula C36H51NO2Sn and a molecular weight of 648.52 g/mol. Its IUPAC name is tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
PubChem CID11104226
Molecular FormulaC36H51NO2Sn
Molecular Weight648.52 g/mol
Exact Mass649.29
IUPAC Nametributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@H]1[C@@H](COCOC)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24NO2.3C4H9.Sn/c1-26-19-27-18-23-17-25(23)24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;3*1-3-4-2;/h2-17,23H,18-19H2,1H3;3*1,3-4H2,2H3;/t23-,25?;;;;/m0..../s1
InChIKeyOELPZSPMAHGOIK-QFLQLVHMSA-N
XLogP9.04
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.52
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane with MolForge

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Related Compounds

Methyl 1-tritylaziridine-2-carboxylate
CID 291744
(S)-Methyl 1-tritylaziridine-2-carboxylate
CID 11142453
[(2S,3S)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 9996682
((2S)-1-(triphenylmethyl)aziridin-2-yl)methanol
CID 10403433
methyl (2R)-1-(triphenylmethyl)aziridine-2-carboxylate
CID 10925956
[(2R)-1-(Triphenylmethyl)aziridin-2-YL]methanol
CID 124514979
[(2S,3R)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 132327726
[1-(Triphenylmethyl)aziridin-2-yl]methanol
CID 15305845
2-(diethoxymethyl)-5-fluoro-1-trityl-2H-pyridine
CID 141427845
(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine
CID 11132987
4,4-dimethyl-2-[(2S)-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 17747928
tributyl-[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]stannane
CID 17747990

Frequently Asked Questions

What is the IUPAC name of tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
The IUPAC name of tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane (CID 11104226) is tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane.
What is the SMILES notation for tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
The canonical SMILES for tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)[C@H]1[C@@H](COCOC)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
The InChIKey is OELPZSPMAHGOIK-QFLQLVHMSA-N. The full InChI is InChI=1S/C24H24NO2.3C4H9.Sn/c1-26-19-27-18-23-17-25(23)24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;3*1-3-4-2;/h2-17,23H,18-19H2,1H3;3*1,3-4H2,2H3;/t23-,25?;;;;/m0..../s1.
What are the key properties of tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane has a molecular weight of 648.52 g/mol, XLogP of 9.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane is sourced from PubChem (CID 11104226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).