tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C23H45NO3Sn — CID 16719916

IUPACtert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@H]1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18NO3.3C4H9.Sn/c1-11(2,3)15-10(13)12-7-5-6-9(8-12)14-4;3*1-3-4-2;/h5-6,9H,4,7-8H2,1-3H3;3*1,3-4H2,2H3;/t9-;;;;/m0..../s1
InChIKeyWSWQDYVFBNDKDS-ZWACTXNCSA-N
MW502.33 g/mol
LogP6.57
Rot. Bonds12

About tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 16719916) has the molecular formula C23H45NO3Sn and a molecular weight of 502.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID16719916
Molecular FormulaC23H45NO3Sn
Molecular Weight502.33 g/mol
Exact Mass503.24
IUPAC Nametert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@H]1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18NO3.3C4H9.Sn/c1-11(2,3)15-10(13)12-7-5-6-9(8-12)14-4;3*1-3-4-2;/h5-6,9H,4,7-8H2,1-3H3;3*1,3-4H2,2H3;/t9-;;;;/m0..../s1
InChIKeyWSWQDYVFBNDKDS-ZWACTXNCSA-N
XLogP6.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl azetidine-1-carboxylate;tetrabutylazanium
CID 162104509
tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11351099
tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 102134519
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 16719916) is tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCC[Sn](CCCC)(CCCC)CO[C@H]1C=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WSWQDYVFBNDKDS-ZWACTXNCSA-N. The full InChI is InChI=1S/C11H18NO3.3C4H9.Sn/c1-11(2,3)15-10(13)12-7-5-6-9(8-12)14-4;3*1-3-4-2;/h5-6,9H,4,7-8H2,1-3H3;3*1,3-4H2,2H3;/t9-;;;;/m0..../s1.
What are the key properties of tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 502.33 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 16719916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).