tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate

C13H23F2NO4 — CID 70226047

IUPACtert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOCOC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO4/c1-5-18-9-19-7-10-6-13(14,15)8-16(10)11(17)20-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyXNTXLMXTYBFZKN-JTQLQIEISA-N
MW295.33 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 70226047) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID70226047
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOCOC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO4/c1-5-18-9-19-7-10-6-13(14,15)8-16(10)11(17)20-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyXNTXLMXTYBFZKN-JTQLQIEISA-N
XLogP2.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 70226047) is tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate is CCOCOC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is XNTXLMXTYBFZKN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-5-18-9-19-7-10-6-13(14,15)8-16(10)11(17)20-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 70226047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).