tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate

C25H36F3NO6 — CID 175456091

IUPACtert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CF)(CC(F)C(F)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C25H36F3NO6/c1-5-32-22(30)25(17-26,34-15-18-10-7-6-8-11-18)14-20(27)21(28)33-16-19-12-9-13-29(19)23(31)35-24(2,3)4/h6-8,10-11,19-21H,5,9,12-17H2,1-4H3/t19-,20?,21?,25?/m0/s1
InChIKeyXTZGKBGESAJECX-IMKSVTHHSA-N
MW503.56 g/mol
LogP4.91
Rot. Bonds12

About tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 175456091) has the molecular formula C25H36F3NO6 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID175456091
Molecular FormulaC25H36F3NO6
Molecular Weight503.56 g/mol
Exact Mass503.25
IUPAC Nametert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CF)(CC(F)C(F)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C25H36F3NO6/c1-5-32-22(30)25(17-26,34-15-18-10-7-6-8-11-18)14-20(27)21(28)33-16-19-12-9-13-29(19)23(31)35-24(2,3)4/h6-8,10-11,19-21H,5,9,12-17H2,1-4H3/t19-,20?,21?,25?/m0/s1
InChIKeyXTZGKBGESAJECX-IMKSVTHHSA-N
XLogP4.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate (CID 175456091) is tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate is CCOC(=O)C(CF)(CC(F)C(F)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XTZGKBGESAJECX-IMKSVTHHSA-N. The full InChI is InChI=1S/C25H36F3NO6/c1-5-32-22(30)25(17-26,34-15-18-10-7-6-8-11-18)14-20(27)21(28)33-16-19-12-9-13-29(19)23(31)35-24(2,3)4/h6-8,10-11,19-21H,5,9,12-17H2,1-4H3/t19-,20?,21?,25?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175456091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).