3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid

C9H15F2NO3 — CID 169177287

IUPAC3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCN1CC(F)(F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C9H15F2NO3/c1-12-6-9(10,11)4-7(12)5-15-3-2-8(13)14/h7H,2-6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyNJQVXKCMEJZBTO-ZETCQYMHSA-N
MW223.22 g/mol
LogP0.82
Rot. Bonds5

About 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 169177287) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID169177287
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCN1CC(F)(F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C9H15F2NO3/c1-12-6-9(10,11)4-7(12)5-15-3-2-8(13)14/h7H,2-6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyNJQVXKCMEJZBTO-ZETCQYMHSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 58778418
methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate
CID 58778674
2-(3,3-Difluoropyrrolidin-1-yl)-3-methoxypropanoic acid
CID 71281227
(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid
CID 154936293
methyl 2-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]propanoate
CID 162750253
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-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid
CID 162751476
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid (CID 169177287) is 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid is CN1CC(F)(F)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is NJQVXKCMEJZBTO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-12-6-9(10,11)4-7(12)5-15-3-2-8(13)14/h7H,2-6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 223.22 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 169177287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).