tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C23H42F3NO3Sn — CID 177479972

IUPACtert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C11H15F3NO3.3C4H9.Sn/c1-5-6-7(8(16)18-10(2,3)4)15-9(17)11(12,13)14;3*1-3-4-2;/h7H,1,6H2,2-4H3,(H,15,17);3*1,3-4H2,2H3;/t7-;;;;/m0..../s1
InChIKeyOANNVWRDSILIRB-HEDVWWMMSA-N
MW556.30 g/mol
LogP6.71
Rot. Bonds14

About tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 177479972) has the molecular formula C23H42F3NO3Sn and a molecular weight of 556.30 g/mol. Its IUPAC name is tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID177479972
Molecular FormulaC23H42F3NO3Sn
Molecular Weight556.30 g/mol
Exact Mass557.21
IUPAC Nametert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C11H15F3NO3.3C4H9.Sn/c1-5-6-7(8(16)18-10(2,3)4)15-9(17)11(12,13)14;3*1-3-4-2;/h7H,1,6H2,2-4H3,(H,15,17);3*1,3-4H2,2H3;/t7-;;;;/m0..../s1
InChIKeyOANNVWRDSILIRB-HEDVWWMMSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.30
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 177479972) is tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=C(C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is OANNVWRDSILIRB-HEDVWWMMSA-N. The full InChI is InChI=1S/C11H15F3NO3.3C4H9.Sn/c1-5-6-7(8(16)18-10(2,3)4)15-9(17)11(12,13)14;3*1-3-4-2;/h7H,1,6H2,2-4H3,(H,15,17);3*1,3-4H2,2H3;/t7-;;;;/m0..../s1.
What are the key properties of tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 556.30 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 177479972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).