3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid

C10H17F2NO3 — CID 121204129

IUPAC3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid
SMILESCCOCC1CC(F)(F)CN1CCC(=O)O
InChIInChI=1S/C10H17F2NO3/c1-2-16-6-8-5-10(11,12)7-13(8)4-3-9(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyXOXPWJCYDHSQFV-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.21
Rot. Bonds6

About 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid

3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid (PubChem CID 121204129) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid
PubChem CID121204129
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid
SMILESCCOCC1CC(F)(F)CN1CCC(=O)O
InChIInChI=1S/C10H17F2NO3/c1-2-16-6-8-5-10(11,12)7-13(8)4-3-9(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyXOXPWJCYDHSQFV-UHFFFAOYSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 58778418
3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750503
2-fluoro-3-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750789
3-[[(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750967
3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
CID 163810489
3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
CID 163810490
3-[[(2S,4S)-1-ethyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 164148837
3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 169177287
3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propylpyrrolidin-2-yl]ethoxy]propanoic acid
CID 169177503
3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 169177515
3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 169177538
3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170197490

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid (CID 121204129) is 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid is CCOCC1CC(F)(F)CN1CCC(=O)O.
What is the InChIKey of 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid?
The InChIKey is XOXPWJCYDHSQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-2-16-6-8-5-10(11,12)7-13(8)4-3-9(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid?
3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 121204129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).