tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C29H48N2O3Sn — CID 170625903

IUPACtert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C17H21N2O3.3C4H9.Sn/c1-17(2,3)22-16(20)19-14-8-13(9-15(19)11-21-10-14)12-4-6-18-7-5-12;3*1-3-4-2;/h4-6,8,14-15H,9-11H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyPEPGJCZBCVPATK-UHFFFAOYSA-N
MW591.43 g/mol
LogP6.93
Rot. Bonds11

About tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 170625903) has the molecular formula C29H48N2O3Sn and a molecular weight of 591.43 g/mol. Its IUPAC name is tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID170625903
Molecular FormulaC29H48N2O3Sn
Molecular Weight591.43 g/mol
Exact Mass592.27
IUPAC Nametert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C17H21N2O3.3C4H9.Sn/c1-17(2,3)22-16(20)19-14-8-13(9-15(19)11-21-10-14)12-4-6-18-7-5-12;3*1-3-4-2;/h4-6,8,14-15H,9-11H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyPEPGJCZBCVPATK-UHFFFAOYSA-N
XLogP6.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971906
tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 177116125
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
tert-butyl 7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972231
tert-butyl 7-dibenzofuran-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 170625903) is tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is PEPGJCZBCVPATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O3.3C4H9.Sn/c1-17(2,3)22-16(20)19-14-8-13(9-15(19)11-21-10-14)12-4-6-18-7-5-12;3*1-3-4-2;/h4-6,8,14-15H,9-11H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 591.43 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 170625903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).