tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate

C28H55NO5Sn — CID 18674825

IUPACtert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate
SMILESCCCC[Sn](/C=C/COCC1CCN(C(=O)OC(C)(C)C)CC1OCOC)(CCCC)CCCC
InChIInChI=1S/C16H28NO5.3C4H9.Sn/c1-6-9-20-11-13-7-8-17(10-14(13)21-12-19-5)15(18)22-16(2,3)4;3*1-3-4-2;/h1,6,13-14H,7-12H2,2-5H3;3*1,3-4H2,2H3;
InChIKeyLIVZZEHQQNIYPQ-UHFFFAOYSA-N
MW604.46 g/mol
LogP7.19
Rot. Bonds17

About tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate (PubChem CID 18674825) has the molecular formula C28H55NO5Sn and a molecular weight of 604.46 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate
PubChem CID18674825
Molecular FormulaC28H55NO5Sn
Molecular Weight604.46 g/mol
Exact Mass605.31
IUPAC Nametert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate
SMILESCCCC[Sn](/C=C/COCC1CCN(C(=O)OC(C)(C)C)CC1OCOC)(CCCC)CCCC
InChIInChI=1S/C16H28NO5.3C4H9.Sn/c1-6-9-20-11-13-7-8-17(10-14(13)21-12-19-5)15(18)22-16(2,3)4;3*1-3-4-2;/h1,6,13-14H,7-12H2,2-5H3;3*1,3-4H2,2H3;
InChIKeyLIVZZEHQQNIYPQ-UHFFFAOYSA-N
XLogP7.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate (CID 18674825) is tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate is CCCC[Sn](/C=C/COCC1CCN(C(=O)OC(C)(C)C)CC1OCOC)(CCCC)CCCC.
What is the InChIKey of tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate?
The InChIKey is LIVZZEHQQNIYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO5.3C4H9.Sn/c1-6-9-20-11-13-7-8-17(10-14(13)21-12-19-5)15(18)22-16(2,3)4;3*1-3-4-2;/h1,6,13-14H,7-12H2,2-5H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate has a molecular weight of 604.46 g/mol, XLogP of 7.19, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethoxy)-4-[[(E)-3-tributylstannylprop-2-enoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 18674825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).