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

C29H55NO6Sn — CID 18674835

IUPACtert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCCCC[Sn](/C=C/C(OC(C)=O)C1CCN(C(=O)OC(C)(C)C)CC1OCOC)(CCCC)CCCC
InChIInChI=1S/C17H28NO6.3C4H9.Sn/c1-7-14(23-12(2)19)13-8-9-18(10-15(13)22-11-21-6)16(20)24-17(3,4)5;3*1-3-4-2;/h1,7,13-15H,8-11H2,2-6H3;3*1,3-4H2,2H3;
InChIKeyXCXPOUNRWJPCDE-UHFFFAOYSA-N
MW632.47 g/mol
LogP7.11
Rot. Bonds16

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

tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate (PubChem CID 18674835) has the molecular formula C29H55NO6Sn and a molecular weight of 632.47 g/mol. Its IUPAC name is tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
PubChem CID18674835
Molecular FormulaC29H55NO6Sn
Molecular Weight632.47 g/mol
Exact Mass633.31
IUPAC Nametert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCCCC[Sn](/C=C/C(OC(C)=O)C1CCN(C(=O)OC(C)(C)C)CC1OCOC)(CCCC)CCCC
InChIInChI=1S/C17H28NO6.3C4H9.Sn/c1-7-14(23-12(2)19)13-8-9-18(10-15(13)22-11-21-6)16(20)24-17(3,4)5;3*1-3-4-2;/h1,7,13-15H,8-11H2,2-6H3;3*1,3-4H2,2H3;
InChIKeyXCXPOUNRWJPCDE-UHFFFAOYSA-N
XLogP7.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.47
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate (CID 18674835) is tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate is CCCC[Sn](/C=C/C(OC(C)=O)C1CCN(C(=O)OC(C)(C)C)CC1OCOC)(CCCC)CCCC.
What is the InChIKey of tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
The InChIKey is XCXPOUNRWJPCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO6.3C4H9.Sn/c1-7-14(23-12(2)19)13-8-9-18(10-15(13)22-11-21-6)16(20)24-17(3,4)5;3*1-3-4-2;/h1,7,13-15H,8-11H2,2-6H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate?
tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate has a molecular weight of 632.47 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 18674835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).