tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate

C24H45NO3Sn — CID 15364310

IUPACtert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC(=O)N(C(=O)OC(C)(C)C)[C@H]1C(C)C
InChIInChI=1S/C12H18NO3.3C4H9.Sn/c1-8(2)9-6-7-10(14)13(9)11(15)16-12(3,4)5;3*1-3-4-2;/h7-9H,1-5H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1
InChIKeyGJMWIUFEOYJZSV-RASHCQHBSA-N
MW514.34 g/mol
LogP7.10
Rot. Bonds11

About tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate

tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate (PubChem CID 15364310) has the molecular formula C24H45NO3Sn and a molecular weight of 514.34 g/mol. Its IUPAC name is tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate
PubChem CID15364310
Molecular FormulaC24H45NO3Sn
Molecular Weight514.34 g/mol
Exact Mass515.24
IUPAC Nametert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC(=O)N(C(=O)OC(C)(C)C)[C@H]1C(C)C
InChIInChI=1S/C12H18NO3.3C4H9.Sn/c1-8(2)9-6-7-10(14)13(9)11(15)16-12(3,4)5;3*1-3-4-2;/h7-9H,1-5H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1
InChIKeyGJMWIUFEOYJZSV-RASHCQHBSA-N
XLogP7.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.34
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate (CID 15364310) is tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate is CCCC[Sn](CCCC)(CCCC)C1=CC(=O)N(C(=O)OC(C)(C)C)[C@H]1C(C)C.
What is the InChIKey of tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate?
The InChIKey is GJMWIUFEOYJZSV-RASHCQHBSA-N. The full InChI is InChI=1S/C12H18NO3.3C4H9.Sn/c1-8(2)9-6-7-10(14)13(9)11(15)16-12(3,4)5;3*1-3-4-2;/h7-9H,1-5H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1.
What are the key properties of tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate has a molecular weight of 514.34 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-oxo-2-propan-2-yl-3-tributylstannyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 15364310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).