tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate

C24H35F3N2O4Si — CID 171092924

IUPACtert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C=C/c2ccc(C(F)(F)F)cc2)C(NC(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C24H35F3N2O4Si/c1-23(2,3)33-22(31)29-15-18(10-7-17-8-11-19(12-9-17)24(25,26)27)20(16-29)28-21(30)32-13-14-34(4,5)6/h7-12,18,20H,13-16H2,1-6H3,(H,28,30)/b10-7+
InChIKeySLSPAATXFWHYBN-JXMROGBWSA-N
MW500.63 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 171092924) has the molecular formula C24H35F3N2O4Si and a molecular weight of 500.63 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID171092924
Molecular FormulaC24H35F3N2O4Si
Molecular Weight500.63 g/mol
Exact Mass500.23
IUPAC Nametert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C=C/c2ccc(C(F)(F)F)cc2)C(NC(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C24H35F3N2O4Si/c1-23(2,3)33-22(31)29-15-18(10-7-17-8-11-19(12-9-17)24(25,26)27)20(16-29)28-21(30)32-13-14-34(4,5)6/h7-12,18,20H,13-16H2,1-6H3,(H,28,30)/b10-7+
InChIKeySLSPAATXFWHYBN-JXMROGBWSA-N
XLogP6.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 171092924) is tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(/C=C/c2ccc(C(F)(F)F)cc2)C(NC(=O)OCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is SLSPAATXFWHYBN-JXMROGBWSA-N. The full InChI is InChI=1S/C24H35F3N2O4Si/c1-23(2,3)33-22(31)29-15-18(10-7-17-8-11-19(12-9-17)24(25,26)27)20(16-29)28-21(30)32-13-14-34(4,5)6/h7-12,18,20H,13-16H2,1-6H3,(H,28,30)/b10-7+.
What are the key properties of tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 500.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171092924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).