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

C13H23F2NO4 — CID 70226045

IUPACtert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOCOCC1CC(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
InChIKeyXNTXLMXTYBFZKN-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.64
Rot. Bonds5

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

tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 70226045) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID70226045
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOCOCC1CC(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
InChIKeyXNTXLMXTYBFZKN-UHFFFAOYSA-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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Related Compounds

tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 20648572
Tert-butyl 3-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001211
Tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (5S)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 57948135
tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
CID 58044402
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
tert-butyl (2S)-2-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 66592318
tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70226047
tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
CID 70803116
tert-butyl (2R,4S)-4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 70846015
Tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 76753488
Tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 78152952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 70226045) is tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate is CCOCOCC1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is XNTXLMXTYBFZKN-UHFFFAOYSA-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.
What are the key properties of tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 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 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 70226045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).