tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate

C23H45NO2Sn — CID 59915380

IUPACtert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=CCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C11H18NO2.3C4H9.Sn/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;3*1-3-4-2;/h7H,4,6,8-9H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyMTNALYNZWVTCIP-UHFFFAOYSA-N
MW486.33 g/mol
LogP7.33
Rot. Bonds10

About tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate

tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 59915380) has the molecular formula C23H45NO2Sn and a molecular weight of 486.33 g/mol. Its IUPAC name is tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID59915380
Molecular FormulaC23H45NO2Sn
Molecular Weight486.33 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=CCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C11H18NO2.3C4H9.Sn/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;3*1-3-4-2;/h7H,4,6,8-9H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyMTNALYNZWVTCIP-UHFFFAOYSA-N
XLogP7.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 59915380) is tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate is CCCC[Sn](CCCC)(CCCC)C1=CCN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is MTNALYNZWVTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO2.3C4H9.Sn/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;3*1-3-4-2;/h7H,4,6,8-9H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 486.33 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 59915380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).