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

C11H19F2NO3 — CID 169177538

IUPAC3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1CC(F)(F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C11H19F2NO3/c1-8(2)14-7-11(12,13)5-9(14)6-17-4-3-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyNENNMXUBPTYGAD-VIFPVBQESA-N
MW251.27 g/mol
LogP1.60
Rot. Bonds6

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

3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 169177538) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID169177538
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1CC(F)(F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C11H19F2NO3/c1-8(2)14-7-11(12,13)5-9(14)6-17-4-3-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyNENNMXUBPTYGAD-VIFPVBQESA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (CID 169177538) is 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is CC(C)N1CC(F)(F)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is NENNMXUBPTYGAD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-8(2)14-7-11(12,13)5-9(14)6-17-4-3-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 251.27 g/mol, XLogP of 1.60, 6 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-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 169177538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).