tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate

C25H36F3NO6 — CID 163376951

IUPACtert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CCCOC[C@@H]1CCCN1C(=O)OC(C)(C)C)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H36F3NO6/c1-5-33-21(30)24(25(26,27)28,34-17-19-11-7-6-8-12-19)14-10-16-32-18-20-13-9-15-29(20)22(31)35-23(2,3)4/h6-8,11-12,20H,5,9-10,13-18H2,1-4H3/t20-,24?/m0/s1
InChIKeyCLSGTCCUNGDXAD-QHELBMECSA-N
MW503.56 g/mol
LogP5.26
Rot. Bonds11

About tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 163376951) has the molecular formula C25H36F3NO6 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID163376951
Molecular FormulaC25H36F3NO6
Molecular Weight503.56 g/mol
Exact Mass503.25
IUPAC Nametert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CCCOC[C@@H]1CCCN1C(=O)OC(C)(C)C)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H36F3NO6/c1-5-33-21(30)24(25(26,27)28,34-17-19-11-7-6-8-12-19)14-10-16-32-18-20-13-9-15-29(20)22(31)35-23(2,3)4/h6-8,11-12,20H,5,9-10,13-18H2,1-4H3/t20-,24?/m0/s1
InChIKeyCLSGTCCUNGDXAD-QHELBMECSA-N
XLogP5.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate (CID 163376951) is tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate is CCOC(=O)C(CCCOC[C@@H]1CCCN1C(=O)OC(C)(C)C)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is CLSGTCCUNGDXAD-QHELBMECSA-N. The full InChI is InChI=1S/C25H36F3NO6/c1-5-33-21(30)24(25(26,27)28,34-17-19-11-7-6-8-12-19)14-10-16-32-18-20-13-9-15-29(20)22(31)35-23(2,3)4/h6-8,11-12,20H,5,9-10,13-18H2,1-4H3/t20-,24?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163376951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).