tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate

C24H40N2O2Sn — CID 10601700

IUPACtert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(C(=O)OC(C)(C)C)c2cnccc12
InChIInChI=1S/C12H13N2O2.3C4H9.Sn/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14;3*1-3-4-2;/h4,6-8H,1-3H3;3*1,3-4H2,2H3;
InChIKeyGKFBDYBFFYHAJY-UHFFFAOYSA-N
MW507.31 g/mol
LogP6.88
Rot. Bonds10

About tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 10601700) has the molecular formula C24H40N2O2Sn and a molecular weight of 507.31 g/mol. Its IUPAC name is tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID10601700
Molecular FormulaC24H40N2O2Sn
Molecular Weight507.31 g/mol
Exact Mass508.21
IUPAC Nametert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(C(=O)OC(C)(C)C)c2cnccc12
InChIInChI=1S/C12H13N2O2.3C4H9.Sn/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14;3*1-3-4-2;/h4,6-8H,1-3H3;3*1,3-4H2,2H3;
InChIKeyGKFBDYBFFYHAJY-UHFFFAOYSA-N
XLogP6.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.31
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate (CID 10601700) is tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cn(C(=O)OC(C)(C)C)c2cnccc12.
What is the InChIKey of tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is GKFBDYBFFYHAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O2.3C4H9.Sn/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14;3*1-3-4-2;/h4,6-8H,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 507.31 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 10601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).