tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate

C23H45NO2Sn — CID 154077880

IUPACtert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
SMILESCCCC[Sn](C=C[C@@H]1CCCN1C(=O)OC(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C11H18NO2.3C4H9.Sn/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;3*1-3-4-2;/h1,5,9H,6-8H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1
InChIKeyXHYGJFWCIPUKFL-RASHCQHBSA-N
MW486.33 g/mol
LogP7.33
Rot. Bonds11

About tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate (PubChem CID 154077880) has the molecular formula C23H45NO2Sn and a molecular weight of 486.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
PubChem CID154077880
Molecular FormulaC23H45NO2Sn
Molecular Weight486.33 g/mol
Exact Mass487.25
IUPAC Nametert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
SMILESCCCC[Sn](C=C[C@@H]1CCCN1C(=O)OC(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C11H18NO2.3C4H9.Sn/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;3*1-3-4-2;/h1,5,9H,6-8H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1
InChIKeyXHYGJFWCIPUKFL-RASHCQHBSA-N
XLogP7.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate (CID 154077880) is tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate is CCCC[Sn](C=C[C@@H]1CCCN1C(=O)OC(C)(C)C)(CCCC)CCCC.
What is the InChIKey of tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate?
The InChIKey is XHYGJFWCIPUKFL-RASHCQHBSA-N. The full InChI is InChI=1S/C11H18NO2.3C4H9.Sn/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;3*1-3-4-2;/h1,5,9H,6-8H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1.
What are the key properties of tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate has a molecular weight of 486.33 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154077880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).